REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1vdc_1_A DATA FIRST_RESID 1 DATA SEQUENCE LETHNTRLCI VGSGPAAHTA AIYAARAELK PLLFEDIAPG GQLTTTTDVE DATA SEQUENCE NFPGFPEGIL GVELTDKFRK QSERFGTTIF TETVTKVDFS SKPFKLFTDS DATA SEQUENCE KAILADAVIL AIGAVAKRLS FVGSGEVGNR GISACAVCDG PIFRNKPLAV DATA SEQUENCE IGGGDSAMEE ANFLTKYGSK VYIIHRRDAF RASKIMQQRA LSNPKIDVIW DATA SEQUENCE NSSVVEAXXY GDGERDVLGG LKVKNVVTGD VSDLKVSGLF FAIGHEPATK DATA SEQUENCE FLDGGVELDS GYVVTKPGXX XXTTQTSVPG VFAAGDVQDK KYRQAITAAG DATA SEQUENCE TGCMAALDAE HYLQEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.909 176.870 0.066 0.000 1.165 1 L CA 0.000 54.880 54.840 0.066 0.000 0.813 1 L CB 0.000 42.125 42.059 0.110 0.000 0.961 2 E N 1.729 121.970 120.200 0.068 0.000 2.299 2 E HA 0.254 4.604 4.350 -0.000 0.000 0.272 2 E C -0.739 175.917 176.600 0.094 0.000 1.043 2 E CA -0.151 56.285 56.400 0.060 0.000 0.895 2 E CB 0.960 30.710 29.700 0.085 0.000 1.011 2 E HN 0.455 nan 8.360 nan 0.000 0.432 3 T N 4.607 119.165 114.554 0.006 0.000 2.909 3 T HA 0.273 4.623 4.350 -0.000 0.000 0.289 3 T C -0.483 174.132 174.700 -0.142 0.000 1.005 3 T CA -0.388 61.719 62.100 0.011 0.000 1.084 3 T CB 0.634 69.502 68.868 0.000 0.000 0.975 3 T HN 0.403 nan 8.240 nan 0.000 0.509 4 H N 2.022 121.123 119.070 0.052 0.000 2.856 4 H HA 0.331 4.887 4.556 -0.000 0.000 0.355 4 H C -0.547 174.840 175.328 0.099 0.000 1.079 4 H CA -0.693 55.412 56.048 0.094 0.000 1.240 4 H CB 1.764 31.614 29.762 0.147 0.000 1.701 4 H HN 0.547 nan 8.280 nan 0.000 0.527 5 N N 1.087 119.896 118.700 0.182 0.000 2.417 5 N HA 0.365 5.105 4.740 -0.000 0.000 0.300 5 N C -0.542 175.070 175.510 0.172 0.000 1.102 5 N CA -0.219 52.916 53.050 0.143 0.000 0.886 5 N CB 2.953 41.491 38.487 0.084 0.000 1.203 5 N HN 0.464 nan 8.380 nan 0.000 0.496 6 T N -0.257 114.391 114.554 0.156 0.000 2.886 6 T HA 0.237 4.587 4.350 -0.000 0.000 0.330 6 T C 0.440 175.224 174.700 0.139 0.000 1.488 6 T CA -0.508 61.685 62.100 0.155 0.000 1.054 6 T CB 1.300 70.283 68.868 0.193 0.000 1.348 6 T HN 0.479 nan 8.240 nan 0.000 0.489 7 R N 0.823 121.398 120.500 0.125 0.000 2.090 7 R HA 0.229 4.569 4.340 -0.000 0.000 0.228 7 R C 0.106 176.504 176.300 0.163 0.000 1.110 7 R CA 0.630 56.805 56.100 0.125 0.000 0.973 7 R CB 0.029 30.388 30.300 0.099 0.000 0.869 7 R HN 0.334 nan 8.270 nan 0.000 0.440 8 L N -0.344 120.973 121.223 0.156 0.000 2.470 8 L HA 0.334 4.674 4.340 -0.000 0.000 0.268 8 L C -1.657 175.315 176.870 0.170 0.000 0.964 8 L CA -0.750 54.190 54.840 0.167 0.000 0.839 8 L CB 2.077 44.215 42.059 0.131 0.000 1.276 8 L HN -0.003 nan 8.230 nan 0.000 0.403 9 C N 6.543 125.957 119.300 0.190 0.000 2.319 9 C HA 0.694 5.154 4.460 -0.000 0.000 0.323 9 C C -0.227 174.876 174.990 0.189 0.000 1.277 9 C CA -0.721 58.430 59.018 0.222 0.000 1.517 9 C CB -0.350 27.539 27.740 0.247 0.000 2.206 9 C HN 0.742 nan 8.230 nan 0.000 0.486 10 I N 6.723 127.403 120.570 0.183 0.000 2.321 10 I HA 0.377 4.547 4.170 -0.000 0.000 0.291 10 I C -0.355 175.866 176.117 0.174 0.000 0.998 10 I CA -0.324 61.056 61.300 0.133 0.000 1.227 10 I CB 1.588 39.623 38.000 0.059 0.000 1.368 10 I HN 0.345 nan 8.210 nan 0.000 0.466 11 V N 5.750 125.759 119.914 0.158 0.000 2.347 11 V HA 0.914 5.034 4.120 -0.000 0.000 0.280 11 V C 0.503 176.654 176.094 0.096 0.000 1.021 11 V CA -0.344 62.045 62.300 0.149 0.000 0.847 11 V CB 0.437 32.362 31.823 0.170 0.000 0.990 11 V HN 1.086 nan 8.190 nan 0.000 0.444 12 G N 3.899 112.737 108.800 0.063 0.000 2.354 12 G HA2 0.292 4.252 3.960 -0.000 0.000 0.582 12 G HA3 0.292 4.252 3.960 -0.000 0.000 0.582 12 G C -0.340 174.568 174.900 0.013 0.000 1.316 12 G CA -0.170 44.955 45.100 0.042 0.000 0.995 12 G HN 1.538 nan 8.290 nan 0.000 0.573 13 S N -1.175 114.558 115.700 0.054 0.000 2.865 13 S HA 0.619 5.089 4.470 -0.000 0.000 0.240 13 S C 0.661 175.440 174.600 0.297 0.000 0.795 13 S CA 0.732 58.999 58.200 0.112 0.000 1.073 13 S CB 0.331 63.634 63.200 0.172 0.000 1.393 13 S HN 2.050 nan 8.310 nan 0.000 0.491 14 G N 2.016 110.939 108.800 0.205 0.000 2.568 14 G HA2 0.614 4.574 3.960 -0.000 0.000 0.293 14 G HA3 0.614 4.574 3.960 -0.000 0.000 0.293 14 G C -2.026 172.976 174.900 0.171 0.000 1.347 14 G CA -2.063 43.156 45.100 0.199 0.000 1.039 14 G HN 0.125 nan 8.290 nan 0.000 0.523 15 P HA -0.057 nan 4.420 nan 0.000 0.219 15 P C 1.798 179.017 177.300 -0.135 0.000 1.146 15 P CA 1.810 64.770 63.100 -0.233 0.000 0.808 15 P CB 0.191 31.841 31.700 -0.084 0.000 0.779 16 A N 0.234 123.051 122.820 -0.005 0.000 1.855 16 A HA -0.028 4.292 4.320 -0.000 0.000 0.215 16 A C 2.359 179.948 177.584 0.008 0.000 1.191 16 A CA 1.961 54.002 52.037 0.008 0.000 0.613 16 A CB -1.598 17.426 19.000 0.041 0.000 0.829 16 A HN 0.183 nan 8.150 nan 0.000 0.442 17 A N -1.355 121.476 122.820 0.018 0.000 1.902 17 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 17 A C 2.117 179.658 177.584 -0.072 0.000 1.181 17 A CA 1.676 53.696 52.037 -0.028 0.000 0.623 17 A CB -0.904 18.057 19.000 -0.065 0.000 0.818 17 A HN 0.671 nan 8.150 nan 0.000 0.443 18 H N -0.854 118.215 119.070 -0.002 0.000 2.403 18 H HA -0.044 4.512 4.556 -0.000 0.000 0.298 18 H C 2.249 177.584 175.328 0.013 0.000 1.059 18 H CA 1.793 57.847 56.048 0.011 0.000 1.363 18 H CB -0.293 29.481 29.762 0.019 0.000 1.410 18 H HN 0.457 nan 8.280 nan 0.000 0.528 19 T N 0.838 115.429 114.554 0.061 0.000 2.788 19 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 19 T C 2.268 177.076 174.700 0.181 0.000 1.044 19 T CA 1.044 63.203 62.100 0.099 0.000 1.139 19 T CB -0.284 68.597 68.868 0.022 0.000 0.867 19 T HN 0.407 nan 8.240 nan 0.000 0.454 20 A N 1.293 124.163 122.820 0.083 0.000 1.933 20 A HA 0.174 4.494 4.320 -0.000 0.000 0.218 20 A C 2.591 180.238 177.584 0.104 0.000 1.175 20 A CA 1.743 53.817 52.037 0.062 0.000 0.628 20 A CB -0.931 18.076 19.000 0.012 0.000 0.814 20 A HN 0.503 nan 8.150 nan 0.000 0.444 21 A N -0.088 122.787 122.820 0.092 0.000 1.898 21 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 21 A C 2.094 179.762 177.584 0.140 0.000 1.181 21 A CA 1.350 53.440 52.037 0.089 0.000 0.620 21 A CB -0.549 18.482 19.000 0.052 0.000 0.819 21 A HN 0.475 nan 8.150 nan 0.000 0.442 22 I N -1.917 118.765 120.570 0.186 0.000 2.163 22 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 22 I C 2.437 178.504 176.117 -0.084 0.000 1.085 22 I CA 1.633 63.032 61.300 0.165 0.000 1.347 22 I CB -0.416 37.690 38.000 0.175 0.000 1.044 22 I HN 0.402 nan 8.210 nan 0.000 0.408 23 Y N 0.529 120.793 120.300 -0.061 0.000 2.109 23 Y HA -0.227 4.323 4.550 -0.000 0.000 0.285 23 Y C 2.656 178.503 175.900 -0.089 0.000 1.131 23 Y CA 1.639 59.674 58.100 -0.109 0.000 1.121 23 Y CB -0.880 37.533 38.460 -0.079 0.000 0.987 23 Y HN 0.098 nan 8.280 nan 0.000 0.495 24 A N 0.167 123.062 122.820 0.124 0.000 1.892 24 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 24 A C 2.415 180.022 177.584 0.038 0.000 1.188 24 A CA 2.374 54.450 52.037 0.066 0.000 0.631 24 A CB -1.447 17.590 19.000 0.063 0.000 0.822 24 A HN 0.464 nan 8.150 nan 0.000 0.447 25 A N -0.859 121.989 122.820 0.047 0.000 1.902 25 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 25 A C 2.273 179.871 177.584 0.024 0.000 1.181 25 A CA 1.726 53.803 52.037 0.066 0.000 0.623 25 A CB -0.491 18.596 19.000 0.145 0.000 0.818 25 A HN 0.530 nan 8.150 nan 0.000 0.443 26 R N -0.627 119.806 120.500 -0.112 0.000 2.120 26 R HA -0.053 4.287 4.340 -0.000 0.000 0.234 26 R C 1.903 178.123 176.300 -0.134 0.000 1.123 26 R CA 1.057 56.997 56.100 -0.267 0.000 0.975 26 R CB -0.272 29.633 30.300 -0.658 0.000 0.866 26 R HN 0.463 nan 8.270 nan 0.000 0.446 27 A N 0.653 123.426 122.820 -0.079 0.000 2.252 27 A HA -0.000 4.320 4.320 -0.000 0.000 0.207 27 A C -0.112 177.470 177.584 -0.003 0.000 1.194 27 A CA 0.332 52.351 52.037 -0.030 0.000 0.809 27 A CB -0.171 18.831 19.000 0.003 0.000 0.814 27 A HN 0.503 nan 8.150 nan 0.000 0.482 28 E N -1.570 118.632 120.200 0.003 0.000 2.416 28 E HA -0.203 4.147 4.350 -0.000 0.000 0.249 28 E C 0.307 176.926 176.600 0.031 0.000 1.124 28 E CA 0.519 56.932 56.400 0.022 0.000 0.732 28 E CB -1.986 27.724 29.700 0.018 0.000 1.286 28 E HN 0.684 nan 8.360 nan 0.000 0.394 29 L N -0.155 121.090 121.223 0.038 0.000 2.529 29 L HA 0.082 4.421 4.340 -0.000 0.000 0.223 29 L C 0.838 177.743 176.870 0.058 0.000 1.113 29 L CA 0.176 55.046 54.840 0.049 0.000 0.861 29 L CB -0.039 42.053 42.059 0.055 0.000 1.012 29 L HN 0.165 nan 8.230 nan 0.000 0.461 30 K N 0.262 120.694 120.400 0.053 0.000 3.451 30 K HA -0.151 4.169 4.320 -0.000 0.000 0.273 30 K C -2.263 174.372 176.600 0.058 0.000 0.944 30 K CA -0.253 56.065 56.287 0.052 0.000 0.734 30 K CB -1.283 31.249 32.500 0.054 0.000 1.437 30 K HN 0.238 nan 8.250 nan 0.000 0.454 31 P HA 0.083 nan 4.420 nan 0.000 0.272 31 P C -0.486 176.831 177.300 0.028 0.000 1.223 31 P CA -0.404 62.733 63.100 0.062 0.000 0.784 31 P CB 0.675 32.407 31.700 0.054 0.000 0.923 32 L N 2.611 123.874 121.223 0.066 0.000 2.296 32 L HA 0.456 4.796 4.340 -0.000 0.000 0.286 32 L C 0.039 176.916 176.870 0.013 0.000 1.023 32 L CA -0.316 54.531 54.840 0.012 0.000 0.812 32 L CB 0.732 42.914 42.059 0.204 0.000 1.223 32 L HN 0.329 nan 8.230 nan 0.000 0.421 33 L N 3.918 125.041 121.223 -0.167 0.000 2.319 33 L HA 0.550 4.890 4.340 -0.000 0.000 0.281 33 L C -1.275 175.480 176.870 -0.190 0.000 1.005 33 L CA -0.291 54.486 54.840 -0.105 0.000 0.828 33 L CB 0.788 42.742 42.059 -0.175 0.000 1.227 33 L HN 0.365 nan 8.230 nan 0.000 0.415 34 F N 4.125 124.091 119.950 0.026 0.000 2.335 34 F HA 0.268 4.795 4.527 -0.000 0.000 0.365 34 F C 0.639 176.437 175.800 -0.003 0.000 1.122 34 F CA -0.526 57.504 58.000 0.051 0.000 1.151 34 F CB 0.807 39.836 39.000 0.048 0.000 1.282 34 F HN 0.496 nan 8.300 nan 0.000 0.513 35 E N 1.547 121.805 120.200 0.096 0.000 2.349 35 E HA 0.101 4.451 4.350 -0.000 0.000 0.265 35 E C -0.304 176.342 176.600 0.076 0.000 1.064 35 E CA -0.755 55.687 56.400 0.069 0.000 0.886 35 E CB 0.855 30.598 29.700 0.072 0.000 1.036 35 E HN 0.372 nan 8.360 nan 0.000 0.413 36 D N 1.645 122.039 120.400 -0.010 0.000 2.423 36 D HA -0.011 4.629 4.640 -0.000 0.000 0.263 36 D C -0.086 176.210 176.300 -0.007 0.000 1.255 36 D CA 0.705 54.698 54.000 -0.011 0.000 0.965 36 D CB -0.188 40.601 40.800 -0.018 0.000 0.933 36 D HN 0.329 nan 8.370 nan 0.000 0.507 37 I N 0.781 121.351 120.570 0.000 0.000 2.389 37 I HA 0.288 4.458 4.170 -0.000 0.000 0.288 37 I C 0.718 176.843 176.117 0.013 0.000 0.999 37 I CA -1.282 60.024 61.300 0.009 0.000 1.129 37 I CB 1.066 39.079 38.000 0.020 0.000 1.288 37 I HN -0.197 nan 8.210 nan 0.000 0.444 38 A N 8.784 131.611 122.820 0.013 0.000 2.466 38 A HA 0.428 4.748 4.320 -0.000 0.000 0.238 38 A C -2.246 175.356 177.584 0.031 0.000 1.074 38 A CA -0.806 51.240 52.037 0.016 0.000 0.774 38 A CB -0.696 18.308 19.000 0.007 0.000 1.015 38 A HN 0.504 nan 8.150 nan 0.000 0.498 39 P HA 0.276 nan 4.420 nan 0.000 0.260 39 P C 0.852 178.195 177.300 0.071 0.000 1.185 39 P CA 1.613 64.751 63.100 0.064 0.000 0.763 39 P CB 0.532 32.270 31.700 0.064 0.000 0.776 40 G N 1.909 110.772 108.800 0.106 0.000 2.738 40 G HA2 0.257 4.217 3.960 -0.000 0.000 0.195 40 G HA3 0.257 4.217 3.960 -0.000 0.000 0.195 40 G C 0.372 175.338 174.900 0.110 0.000 1.001 40 G CA 0.434 45.593 45.100 0.099 0.000 0.759 40 G HN 0.931 nan 8.290 nan 0.000 0.494 41 G N -0.231 108.626 108.800 0.094 0.000 2.760 41 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.246 41 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.246 41 G C 0.570 175.513 174.900 0.070 0.000 1.359 41 G CA 0.612 45.767 45.100 0.093 0.000 0.861 41 G HN 0.747 nan 8.290 nan 0.000 0.541 42 Q N -0.912 118.936 119.800 0.080 0.000 2.248 42 Q HA -0.144 4.195 4.340 -0.000 0.000 0.208 42 Q C 2.782 178.816 176.000 0.058 0.000 0.984 42 Q CA 1.588 57.434 55.803 0.072 0.000 0.875 42 Q CB -0.156 28.641 28.738 0.099 0.000 0.910 42 Q HN 0.455 nan 8.270 nan 0.000 0.433 43 L N 0.520 121.778 121.223 0.058 0.000 2.261 43 L HA -0.148 4.192 4.340 -0.000 0.000 0.216 43 L C 2.485 179.347 176.870 -0.013 0.000 1.114 43 L CA 2.082 56.936 54.840 0.023 0.000 0.777 43 L CB -1.049 41.015 42.059 0.010 0.000 0.910 43 L HN 0.359 nan 8.230 nan 0.000 0.440 44 T N -5.635 108.916 114.554 -0.005 0.000 3.085 44 T HA -0.081 4.269 4.350 -0.000 0.000 0.263 44 T C 1.496 176.188 174.700 -0.014 0.000 1.127 44 T CA 1.020 63.106 62.100 -0.022 0.000 1.103 44 T CB -0.609 68.252 68.868 -0.013 0.000 0.921 44 T HN 0.442 nan 8.240 nan 0.000 0.510 45 T N -1.945 112.610 114.554 0.002 0.000 3.086 45 T HA 0.267 4.617 4.350 -0.000 0.000 0.250 45 T C 0.701 175.407 174.700 0.009 0.000 1.074 45 T CA -0.114 61.989 62.100 0.005 0.000 0.988 45 T CB 0.159 69.036 68.868 0.016 0.000 0.988 45 T HN 0.329 nan 8.240 nan 0.000 0.530 46 T N 0.734 115.292 114.554 0.006 0.000 2.905 46 T HA 0.590 4.940 4.350 -0.000 0.000 0.283 46 T C 1.007 175.700 174.700 -0.013 0.000 1.031 46 T CA 0.135 62.241 62.100 0.011 0.000 1.002 46 T CB 1.845 70.731 68.868 0.030 0.000 1.200 46 T HN 0.370 nan 8.240 nan 0.000 0.560 47 T N -0.916 113.633 114.554 -0.009 0.000 3.422 47 T HA 0.345 4.695 4.350 -0.000 0.000 0.192 47 T C -0.277 174.402 174.700 -0.036 0.000 0.857 47 T CA -0.242 61.842 62.100 -0.028 0.000 1.400 47 T CB -0.568 68.286 68.868 -0.023 0.000 1.864 47 T HN 0.466 nan 8.240 nan 0.000 0.415 48 D N 2.230 122.618 120.400 -0.019 0.000 2.317 48 D HA 0.464 5.104 4.640 -0.000 0.000 0.252 48 D C -0.809 175.493 176.300 0.003 0.000 1.174 48 D CA -0.095 53.894 54.000 -0.018 0.000 0.866 48 D CB 1.464 42.261 40.800 -0.006 0.000 1.127 48 D HN 0.183 nan 8.370 nan 0.000 0.467 49 V N 3.870 123.773 119.914 -0.018 0.000 2.328 49 V HA 0.096 4.216 4.120 -0.000 0.000 0.278 49 V C 0.978 177.105 176.094 0.055 0.000 1.021 49 V CA -0.429 61.881 62.300 0.016 0.000 0.838 49 V CB 1.560 33.360 31.823 -0.038 0.000 0.999 49 V HN 0.401 nan 8.190 nan 0.000 0.447 50 E N 3.271 123.527 120.200 0.093 0.000 2.489 50 E HA 0.046 4.396 4.350 -0.000 0.000 0.204 50 E C 0.645 177.334 176.600 0.148 0.000 1.006 50 E CA 0.211 56.679 56.400 0.112 0.000 0.936 50 E CB 0.350 30.103 29.700 0.089 0.000 1.002 50 E HN 0.874 nan 8.360 nan 0.000 0.488 51 N N -0.161 118.642 118.700 0.172 0.000 2.235 51 N HA 0.026 4.766 4.740 -0.000 0.000 0.231 51 N C -0.407 175.231 175.510 0.214 0.000 1.177 51 N CA -0.418 52.733 53.050 0.168 0.000 0.874 51 N CB -0.533 38.035 38.487 0.136 0.000 1.097 51 N HN -0.108 nan 8.380 nan 0.000 0.518 52 F N 3.632 123.668 119.950 0.144 0.000 2.424 52 F HA 0.406 4.933 4.527 -0.000 0.000 0.356 52 F C -1.959 174.004 175.800 0.273 0.000 1.110 52 F CA -2.359 55.762 58.000 0.203 0.000 1.161 52 F CB 0.776 39.895 39.000 0.199 0.000 1.115 52 F HN -0.049 nan 8.300 nan 0.000 0.507 53 P HA 0.226 nan 4.420 nan 0.000 0.267 53 P C 0.331 177.685 177.300 0.091 0.000 1.209 53 P CA 0.544 63.640 63.100 -0.007 0.000 0.763 53 P CB 0.998 32.613 31.700 -0.142 0.000 0.816 54 G N 1.916 110.736 108.800 0.033 0.000 2.205 54 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.180 54 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.180 54 G C -0.336 174.190 174.900 -0.622 0.000 1.004 54 G CA -0.605 44.339 45.100 -0.261 0.000 0.670 54 G HN 0.404 nan 8.290 nan 0.000 0.496 55 F N 0.692 120.717 119.950 0.126 0.000 2.686 55 F HA 0.438 4.965 4.527 -0.000 0.000 0.365 55 F C -1.432 174.410 175.800 0.070 0.000 1.196 55 F CA -1.920 56.136 58.000 0.094 0.000 1.198 55 F CB 1.898 40.962 39.000 0.107 0.000 1.454 55 F HN -0.133 nan 8.300 nan 0.000 0.539 56 P HA -0.121 nan 4.420 nan 0.000 0.220 56 P C 0.871 178.230 177.300 0.097 0.000 1.148 56 P CA 1.237 64.392 63.100 0.092 0.000 0.803 56 P CB 0.375 32.101 31.700 0.044 0.000 0.782 57 E N -1.201 119.066 120.200 0.111 0.000 2.481 57 E HA 0.351 4.701 4.350 -0.000 0.000 0.198 57 E C 0.939 177.592 176.600 0.088 0.000 1.027 57 E CA 0.350 56.800 56.400 0.083 0.000 0.900 57 E CB -0.114 29.626 29.700 0.066 0.000 0.993 57 E HN 0.133 nan 8.360 nan 0.000 0.482 58 G N 0.691 109.572 108.800 0.134 0.000 2.757 58 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.638 58 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.638 58 G C -0.670 174.268 174.900 0.064 0.000 1.344 58 G CA -0.297 44.868 45.100 0.109 0.000 0.855 58 G HN 0.225 nan 8.290 nan 0.000 0.537 59 I N -1.128 119.413 120.570 -0.048 0.000 2.842 59 I HA 0.480 4.650 4.170 -0.000 0.000 0.297 59 I C -0.726 175.277 176.117 -0.189 0.000 1.380 59 I CA -1.238 59.962 61.300 -0.167 0.000 1.018 59 I CB 1.543 39.279 38.000 -0.441 0.000 1.311 59 I HN 0.708 nan 8.210 nan 0.000 0.439 60 L N 5.874 126.995 121.223 -0.170 0.000 2.499 60 L HA 0.250 4.590 4.340 -0.000 0.000 0.273 60 L C 1.573 178.315 176.870 -0.212 0.000 1.195 60 L CA 1.009 55.759 54.840 -0.150 0.000 0.882 60 L CB 0.988 42.974 42.059 -0.121 0.000 1.133 60 L HN 0.841 nan 8.230 nan 0.000 0.483 61 G N 3.711 112.410 108.800 -0.167 0.000 2.505 61 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.220 61 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.220 61 G C 1.379 176.149 174.900 -0.218 0.000 1.145 61 G CA 1.109 46.100 45.100 -0.183 0.000 0.761 61 G HN 0.515 nan 8.290 nan 0.000 0.571 62 V N 0.380 120.192 119.914 -0.170 0.000 2.548 62 V HA -0.107 4.013 4.120 -0.000 0.000 0.249 62 V C 2.622 178.588 176.094 -0.215 0.000 1.055 62 V CA 2.017 64.221 62.300 -0.161 0.000 1.065 62 V CB -0.316 31.442 31.823 -0.110 0.000 0.681 62 V HN 0.472 nan 8.190 nan 0.000 0.462 63 E N -0.241 119.818 120.200 -0.236 0.000 2.072 63 E HA -0.201 4.149 4.350 -0.000 0.000 0.190 63 E C 2.121 178.482 176.600 -0.399 0.000 0.982 63 E CA 1.128 57.373 56.400 -0.258 0.000 0.803 63 E CB -0.166 29.402 29.700 -0.219 0.000 0.755 63 E HN 0.381 nan 8.360 nan 0.000 0.453 64 L N 1.291 122.182 121.223 -0.554 0.000 1.976 64 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 64 L C 2.569 178.747 176.870 -1.153 0.000 1.071 64 L CA 2.570 56.860 54.840 -0.917 0.000 0.746 64 L CB -1.153 40.299 42.059 -1.011 0.000 0.890 64 L HN 0.207 nan 8.230 nan 0.000 0.432 65 T N -4.136 109.922 114.554 -0.828 0.000 2.881 65 T HA -0.167 4.183 4.350 -0.000 0.000 0.270 65 T C 1.665 176.122 174.700 -0.404 0.000 1.068 65 T CA 1.275 63.033 62.100 -0.571 0.000 1.131 65 T CB -0.619 68.125 68.868 -0.206 0.000 0.871 65 T HN 0.305 nan 8.240 nan 0.000 0.479 66 D N 1.399 121.585 120.400 -0.357 0.000 2.178 66 D HA 0.036 4.676 4.640 -0.000 0.000 0.202 66 D C 2.192 178.359 176.300 -0.223 0.000 0.974 66 D CA 0.890 54.748 54.000 -0.237 0.000 0.841 66 D CB -0.089 40.598 40.800 -0.188 0.000 0.953 66 D HN 0.487 nan 8.370 nan 0.000 0.478 67 K N -0.315 119.904 120.400 -0.301 0.000 2.025 67 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 67 K C 2.044 178.613 176.600 -0.052 0.000 1.049 67 K CA 0.652 56.829 56.287 -0.184 0.000 0.933 67 K CB -0.159 32.214 32.500 -0.212 0.000 0.714 67 K HN 0.036 nan 8.250 nan 0.000 0.438 68 F N 1.490 121.342 119.950 -0.163 0.000 2.087 68 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 68 F C 2.447 178.106 175.800 -0.234 0.000 1.100 68 F CA 1.274 59.175 58.000 -0.165 0.000 1.226 68 F CB -0.889 37.955 39.000 -0.261 0.000 0.983 68 F HN 0.024 nan 8.300 nan 0.000 0.479 69 R N 0.443 120.812 120.500 -0.217 0.000 2.073 69 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 69 R C 2.362 178.645 176.300 -0.029 0.000 1.134 69 R CA 1.700 57.663 56.100 -0.227 0.000 0.952 69 R CB -0.266 29.908 30.300 -0.210 0.000 0.850 69 R HN 0.196 nan 8.270 nan 0.000 0.433 70 K N 0.121 120.490 120.400 -0.052 0.000 2.097 70 K HA -0.225 4.095 4.320 -0.000 0.000 0.206 70 K C 2.132 178.694 176.600 -0.063 0.000 1.049 70 K CA 1.697 57.951 56.287 -0.055 0.000 0.933 70 K CB 0.008 32.468 32.500 -0.066 0.000 0.717 70 K HN 0.227 nan 8.250 nan 0.000 0.442 71 Q N 0.229 120.023 119.800 -0.010 0.000 2.046 71 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 71 Q C 1.989 178.005 176.000 0.026 0.000 0.975 71 Q CA 2.131 57.925 55.803 -0.014 0.000 0.836 71 Q CB -0.015 28.815 28.738 0.154 0.000 0.896 71 Q HN 0.437 nan 8.270 nan 0.000 0.428 72 S N -0.340 115.458 115.700 0.164 0.000 2.423 72 S HA -0.148 4.322 4.470 -0.000 0.000 0.231 72 S C 1.517 176.192 174.600 0.125 0.000 1.014 72 S CA 1.221 59.562 58.200 0.236 0.000 0.965 72 S CB -0.185 63.222 63.200 0.345 0.000 0.785 72 S HN 0.391 nan 8.310 nan 0.000 0.495 73 E N 1.042 121.264 120.200 0.037 0.000 2.158 73 E HA 0.005 4.355 4.350 -0.000 0.000 0.191 73 E C 2.293 178.841 176.600 -0.087 0.000 0.982 73 E CA 0.363 56.749 56.400 -0.023 0.000 0.823 73 E CB -0.144 29.532 29.700 -0.040 0.000 0.766 73 E HN 0.530 nan 8.360 nan 0.000 0.468 74 R N 0.284 120.662 120.500 -0.203 0.000 2.127 74 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 74 R C 1.122 177.192 176.300 -0.383 0.000 1.134 74 R CA 1.246 57.118 56.100 -0.380 0.000 0.975 74 R CB -0.046 29.856 30.300 -0.663 0.000 0.865 74 R HN 0.120 nan 8.270 nan 0.000 0.447 75 F N -0.966 118.980 119.950 -0.008 0.000 2.765 75 F HA 0.328 4.854 4.527 -0.000 0.000 0.302 75 F C 1.397 177.189 175.800 -0.014 0.000 1.111 75 F CA 0.615 58.606 58.000 -0.015 0.000 1.359 75 F CB 1.047 40.034 39.000 -0.022 0.000 1.097 75 F HN 0.304 nan 8.300 nan 0.000 0.577 76 G N -0.045 108.821 108.800 0.109 0.000 2.159 76 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.170 76 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.170 76 G C 0.157 175.073 174.900 0.027 0.000 1.007 76 G CA -0.227 44.906 45.100 0.055 0.000 0.672 76 G HN 0.162 nan 8.290 nan 0.000 0.507 77 T N 2.229 116.801 114.554 0.031 0.000 2.834 77 T HA 0.475 4.825 4.350 -0.000 0.000 0.298 77 T C 0.460 175.096 174.700 -0.106 0.000 0.966 77 T CA 0.733 62.822 62.100 -0.017 0.000 1.141 77 T CB 1.285 70.160 68.868 0.011 0.000 0.905 77 T HN 0.191 nan 8.240 nan 0.000 0.535 78 T N 4.991 119.433 114.554 -0.186 0.000 2.733 78 T HA 0.451 4.801 4.350 -0.000 0.000 0.294 78 T C 0.336 174.676 174.700 -0.598 0.000 0.956 78 T CA -0.412 61.462 62.100 -0.376 0.000 0.987 78 T CB 0.106 68.740 68.868 -0.391 0.000 0.920 78 T HN 0.407 nan 8.240 nan 0.000 0.470 79 I N 3.611 123.830 120.570 -0.585 0.000 2.412 79 I HA 0.479 4.649 4.170 -0.000 0.000 0.296 79 I C -0.874 174.811 176.117 -0.720 0.000 0.987 79 I CA -0.808 60.169 61.300 -0.540 0.000 1.180 79 I CB 1.291 39.155 38.000 -0.228 0.000 1.340 79 I HN 0.453 nan 8.210 nan 0.000 0.455 80 F N 2.301 122.017 119.950 -0.390 0.000 2.493 80 F HA 0.286 4.813 4.527 -0.000 0.000 0.329 80 F C 0.494 176.185 175.800 -0.181 0.000 1.126 80 F CA -0.956 56.821 58.000 -0.371 0.000 0.937 80 F CB 1.916 40.463 39.000 -0.755 0.000 1.146 80 F HN 0.246 nan 8.300 nan 0.000 0.442 81 T N 3.343 117.974 114.554 0.128 0.000 3.945 81 T HA 0.337 4.687 4.350 -0.000 0.000 0.306 81 T C -0.292 174.486 174.700 0.131 0.000 1.475 81 T CA -0.147 62.014 62.100 0.102 0.000 1.177 81 T CB -0.808 68.101 68.868 0.069 0.000 1.272 81 T HN 0.524 nan 8.240 nan 0.000 0.930 82 E N 0.603 120.922 120.200 0.198 0.000 2.390 82 E HA 0.334 4.684 4.350 -0.000 0.000 0.277 82 E C -0.893 175.820 176.600 0.189 0.000 0.939 82 E CA -0.893 55.624 56.400 0.196 0.000 0.769 82 E CB 1.797 31.647 29.700 0.250 0.000 1.251 82 E HN 0.130 nan 8.360 nan 0.000 0.450 83 T N 1.224 115.816 114.554 0.063 0.000 2.767 83 T HA 0.222 4.572 4.350 -0.000 0.000 0.288 83 T C -0.113 174.518 174.700 -0.116 0.000 0.963 83 T CA -0.530 61.546 62.100 -0.041 0.000 1.019 83 T CB 0.819 69.644 68.868 -0.070 0.000 0.923 83 T HN 0.109 nan 8.240 nan 0.000 0.468 84 V N 4.962 124.733 119.914 -0.238 0.000 2.439 84 V HA 0.113 4.233 4.120 -0.000 0.000 0.271 84 V C 1.703 177.662 176.094 -0.224 0.000 1.040 84 V CA 0.261 62.397 62.300 -0.273 0.000 1.002 84 V CB 0.469 32.111 31.823 -0.303 0.000 1.000 84 V HN 1.173 nan 8.190 nan 0.000 0.477 85 T N 1.531 116.066 114.554 -0.033 0.000 3.037 85 T HA 0.184 4.534 4.350 -0.000 0.000 0.252 85 T C 0.439 175.249 174.700 0.183 0.000 1.073 85 T CA 0.060 62.193 62.100 0.054 0.000 1.091 85 T CB 0.217 69.102 68.868 0.028 0.000 0.935 85 T HN 0.625 nan 8.240 nan 0.000 0.488 86 K N 0.616 121.150 120.400 0.222 0.000 2.578 86 K HA 0.541 4.861 4.320 -0.000 0.000 0.269 86 K C -1.645 175.104 176.600 0.249 0.000 0.941 86 K CA -0.888 55.522 56.287 0.205 0.000 0.847 86 K CB 2.526 35.092 32.500 0.109 0.000 1.397 86 K HN 0.109 nan 8.250 nan 0.000 0.422 87 V N -1.192 118.731 119.914 0.014 0.000 3.141 87 V HA 0.739 4.859 4.120 -0.000 0.000 0.312 87 V C -1.613 174.321 176.094 -0.267 0.000 1.157 87 V CA -0.551 61.620 62.300 -0.214 0.000 1.041 87 V CB 1.994 33.409 31.823 -0.679 0.000 1.071 87 V HN 0.922 nan 8.190 nan 0.000 0.441 88 D N 0.890 121.129 120.400 -0.270 0.000 2.323 88 D HA 0.433 5.073 4.640 -0.000 0.000 0.242 88 D C -0.738 175.624 176.300 0.103 0.000 1.347 88 D CA -0.376 53.570 54.000 -0.090 0.000 0.988 88 D CB 0.964 41.840 40.800 0.127 0.000 1.314 88 D HN 0.386 nan 8.370 nan 0.000 0.564 89 F N 1.416 121.413 119.950 0.078 0.000 2.645 89 F HA 0.111 4.638 4.527 -0.000 0.000 0.300 89 F C 2.347 178.282 175.800 0.225 0.000 1.115 89 F CA -0.142 57.944 58.000 0.143 0.000 1.355 89 F CB -0.521 38.375 39.000 -0.172 0.000 1.026 89 F HN 0.316 nan 8.300 nan 0.000 0.536 90 S N -0.960 114.919 115.700 0.299 0.000 2.423 90 S HA -0.007 4.463 4.470 -0.000 0.000 0.231 90 S C 0.853 175.557 174.600 0.173 0.000 1.014 90 S CA 0.680 58.993 58.200 0.187 0.000 0.965 90 S CB -0.361 62.906 63.200 0.112 0.000 0.785 90 S HN 0.276 nan 8.310 nan 0.000 0.495 91 S N -0.330 115.481 115.700 0.187 0.000 2.625 91 S HA 0.592 5.062 4.470 -0.000 0.000 0.271 91 S C -1.715 172.845 174.600 -0.066 0.000 1.161 91 S CA -1.219 57.020 58.200 0.065 0.000 0.820 91 S CB 1.328 64.552 63.200 0.040 0.000 1.137 91 S HN 0.164 nan 8.310 nan 0.000 0.470 92 K N 1.466 121.753 120.400 -0.187 0.000 2.183 92 K HA 0.516 4.836 4.320 -0.000 0.000 0.274 92 K C -2.706 173.799 176.600 -0.159 0.000 1.009 92 K CA -1.672 54.406 56.287 -0.347 0.000 0.888 92 K CB 0.442 32.741 32.500 -0.336 0.000 1.078 92 K HN 0.525 nan 8.250 nan 0.000 0.459 93 P HA 0.161 nan 4.420 nan 0.000 0.271 93 P C -0.579 176.689 177.300 -0.053 0.000 1.220 93 P CA -0.298 62.725 63.100 -0.129 0.000 0.768 93 P CB 0.131 31.813 31.700 -0.030 0.000 0.848 94 F N 2.044 122.041 119.950 0.079 0.000 2.608 94 F HA 0.087 4.614 4.527 -0.000 0.000 0.380 94 F C 1.449 177.285 175.800 0.060 0.000 1.083 94 F CA 0.367 58.446 58.000 0.131 0.000 1.266 94 F CB 0.104 39.193 39.000 0.149 0.000 1.076 94 F HN 0.112 nan 8.300 nan 0.000 0.574 95 K N 4.587 125.119 120.400 0.219 0.000 2.206 95 K HA 0.708 5.028 4.320 -0.000 0.000 0.264 95 K C -1.283 175.111 176.600 -0.344 0.000 0.967 95 K CA -0.772 55.423 56.287 -0.154 0.000 0.844 95 K CB 1.752 34.158 32.500 -0.157 0.000 1.099 95 K HN 0.352 nan 8.250 nan 0.000 0.441 96 L N 3.227 124.079 121.223 -0.618 0.000 2.401 96 L HA 0.590 4.930 4.340 -0.000 0.000 0.266 96 L C -1.087 175.275 176.870 -0.847 0.000 0.991 96 L CA -0.556 53.965 54.840 -0.532 0.000 0.818 96 L CB 1.136 43.046 42.059 -0.249 0.000 1.321 96 L HN 0.483 nan 8.230 nan 0.000 0.413 97 F N -0.797 119.080 119.950 -0.122 0.000 2.599 97 F HA 0.835 5.362 4.527 -0.000 0.000 0.311 97 F C 0.351 176.050 175.800 -0.167 0.000 1.076 97 F CA -0.730 57.193 58.000 -0.128 0.000 0.937 97 F CB 2.421 41.380 39.000 -0.068 0.000 1.282 97 F HN 0.491 nan 8.300 nan 0.000 0.460 98 T N -3.590 110.991 114.554 0.044 0.000 2.858 98 T HA 0.281 4.631 4.350 -0.000 0.000 0.285 98 T C 0.383 175.107 174.700 0.038 0.000 1.052 98 T CA -0.494 61.601 62.100 -0.008 0.000 1.009 98 T CB 1.463 70.300 68.868 -0.052 0.000 1.241 98 T HN 0.590 nan 8.240 nan 0.000 0.542 99 D N 0.188 120.601 120.400 0.021 0.000 2.309 99 D HA -0.038 4.602 4.640 -0.000 0.000 0.212 99 D C 1.355 177.670 176.300 0.026 0.000 0.968 99 D CA 0.958 54.969 54.000 0.019 0.000 0.882 99 D CB -0.385 40.421 40.800 0.011 0.000 0.918 99 D HN 0.434 nan 8.370 nan 0.000 0.503 100 S N -1.617 114.102 115.700 0.032 0.000 2.687 100 S HA 0.228 4.698 4.470 -0.000 0.000 0.247 100 S C 0.390 175.017 174.600 0.046 0.000 1.050 100 S CA -0.547 57.673 58.200 0.033 0.000 1.063 100 S CB 1.113 64.325 63.200 0.021 0.000 1.039 100 S HN 0.092 nan 8.310 nan 0.000 0.580 101 K N 1.100 121.532 120.400 0.054 0.000 2.443 101 K HA 0.786 5.106 4.320 -0.000 0.000 0.251 101 K C -1.462 175.200 176.600 0.103 0.000 0.972 101 K CA -0.675 55.657 56.287 0.076 0.000 0.833 101 K CB 2.236 34.757 32.500 0.036 0.000 1.317 101 K HN 0.090 nan 8.250 nan 0.000 0.441 102 A N 2.561 125.452 122.820 0.119 0.000 2.310 102 A HA 0.584 4.904 4.320 -0.000 0.000 0.304 102 A C -0.940 176.638 177.584 -0.009 0.000 1.231 102 A CA -0.609 51.469 52.037 0.068 0.000 0.799 102 A CB -0.081 19.036 19.000 0.196 0.000 1.162 102 A HN 0.592 nan 8.150 nan 0.000 0.486 103 I N 2.291 122.766 120.570 -0.158 0.000 2.412 103 I HA 0.391 4.561 4.170 -0.000 0.000 0.296 103 I C -0.410 175.670 176.117 -0.061 0.000 0.987 103 I CA -0.205 61.080 61.300 -0.024 0.000 1.180 103 I CB 1.771 39.767 38.000 -0.006 0.000 1.340 103 I HN 0.495 nan 8.210 nan 0.000 0.455 104 L N 6.161 127.411 121.223 0.046 0.000 2.295 104 L HA 0.782 5.122 4.340 -0.000 0.000 0.281 104 L C -0.186 176.751 176.870 0.111 0.000 1.018 104 L CA -0.461 54.412 54.840 0.056 0.000 0.841 104 L CB 1.219 43.305 42.059 0.046 0.000 1.218 104 L HN 0.725 nan 8.230 nan 0.000 0.424 105 A N 1.731 124.643 122.820 0.153 0.000 2.355 105 A HA 0.513 4.833 4.320 -0.000 0.000 0.324 105 A C 0.006 177.712 177.584 0.203 0.000 1.117 105 A CA -0.589 51.570 52.037 0.203 0.000 0.785 105 A CB 1.164 20.319 19.000 0.257 0.000 1.254 105 A HN 0.676 nan 8.150 nan 0.000 0.453 106 D N 0.544 121.053 120.400 0.181 0.000 2.249 106 D HA 0.305 4.945 4.640 -0.000 0.000 0.205 106 D C 0.657 177.160 176.300 0.338 0.000 0.962 106 D CA 1.800 55.887 54.000 0.146 0.000 0.860 106 D CB 0.408 41.286 40.800 0.130 0.000 0.955 106 D HN 0.742 nan 8.370 nan 0.000 0.505 107 A N -0.119 122.943 122.820 0.404 0.000 2.594 107 A HA 0.608 4.928 4.320 -0.000 0.000 0.295 107 A C -1.285 176.457 177.584 0.264 0.000 1.071 107 A CA -0.534 51.756 52.037 0.422 0.000 0.685 107 A CB 1.863 21.123 19.000 0.434 0.000 1.285 107 A HN -0.109 nan 8.150 nan 0.000 0.405 108 V N 1.801 121.753 119.914 0.063 0.000 2.841 108 V HA 0.553 4.673 4.120 -0.000 0.000 0.310 108 V C -0.832 175.274 176.094 0.021 0.000 1.090 108 V CA -0.281 61.997 62.300 -0.036 0.000 0.930 108 V CB 1.933 33.558 31.823 -0.330 0.000 1.014 108 V HN 0.755 nan 8.190 nan 0.000 0.425 109 I N 4.876 125.500 120.570 0.089 0.000 2.418 109 I HA 0.461 4.631 4.170 -0.000 0.000 0.287 109 I C -0.945 175.230 176.117 0.097 0.000 1.008 109 I CA -0.482 60.888 61.300 0.118 0.000 1.104 109 I CB 1.840 39.907 38.000 0.112 0.000 1.264 109 I HN 0.340 nan 8.210 nan 0.000 0.438 110 L N 6.433 127.709 121.223 0.088 0.000 2.262 110 L HA 0.609 4.949 4.340 -0.000 0.000 0.288 110 L C 0.524 177.464 176.870 0.117 0.000 1.035 110 L CA -0.186 54.732 54.840 0.131 0.000 0.820 110 L CB 1.429 43.562 42.059 0.124 0.000 1.204 110 L HN 0.732 nan 8.230 nan 0.000 0.424 111 A N 3.421 126.313 122.820 0.119 0.000 2.610 111 A HA 0.355 4.675 4.320 -0.000 0.000 0.290 111 A C 0.788 178.434 177.584 0.103 0.000 1.001 111 A CA -0.223 51.872 52.037 0.097 0.000 1.004 111 A CB -0.046 18.995 19.000 0.068 0.000 1.220 111 A HN 0.726 nan 8.150 nan 0.000 0.507 112 I N 0.662 121.309 120.570 0.129 0.000 3.550 112 I HA 0.154 4.324 4.170 -0.000 0.000 0.295 112 I C 1.547 177.729 176.117 0.108 0.000 1.291 112 I CA 1.452 62.824 61.300 0.121 0.000 1.298 112 I CB -0.420 37.701 38.000 0.201 0.000 1.026 112 I HN 0.616 nan 8.210 nan 0.000 0.491 113 G N 1.030 109.898 108.800 0.112 0.000 2.726 113 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.261 113 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.261 113 G C -0.188 174.775 174.900 0.105 0.000 1.352 113 G CA -0.170 45.001 45.100 0.117 0.000 0.906 113 G HN 0.969 nan 8.290 nan 0.000 0.566 114 A N -1.243 121.654 122.820 0.129 0.000 2.611 114 A HA 0.750 5.070 4.320 -0.000 0.000 0.282 114 A C 0.106 177.811 177.584 0.203 0.000 1.114 114 A CA 0.415 52.529 52.037 0.129 0.000 0.800 114 A CB 0.844 19.942 19.000 0.163 0.000 1.325 114 A HN 2.440 nan 8.150 nan 0.000 0.411 115 V N 0.967 120.959 119.914 0.131 0.000 2.673 115 V HA 0.591 4.711 4.120 -0.000 0.000 0.303 115 V C 0.710 176.849 176.094 0.075 0.000 1.046 115 V CA 0.134 62.496 62.300 0.104 0.000 1.126 115 V CB 0.552 32.397 31.823 0.037 0.000 0.934 115 V HN 1.753 nan 8.190 nan 0.000 0.487 116 A N 4.731 127.554 122.820 0.005 0.000 2.362 116 A HA 0.409 4.729 4.320 -0.000 0.000 0.276 116 A C 0.497 177.959 177.584 -0.203 0.000 1.153 116 A CA -0.581 51.256 52.037 -0.334 0.000 0.813 116 A CB -0.107 18.766 19.000 -0.212 0.000 1.081 116 A HN 0.963 nan 8.150 nan 0.000 0.507 117 K N 2.141 122.403 120.400 -0.230 0.000 2.382 117 K HA 0.292 4.612 4.320 -0.000 0.000 0.275 117 K C 0.214 176.670 176.600 -0.241 0.000 1.009 117 K CA 0.313 56.500 56.287 -0.166 0.000 0.970 117 K CB 0.649 33.082 32.500 -0.112 0.000 0.934 117 K HN 0.729 nan 8.250 nan 0.000 0.479 118 R N 1.748 122.039 120.500 -0.349 0.000 2.960 118 R HA 0.585 4.925 4.340 -0.000 0.000 0.249 118 R C -0.662 175.234 176.300 -0.673 0.000 1.192 118 R CA -1.044 54.593 56.100 -0.771 0.000 1.035 118 R CB 1.096 31.019 30.300 -0.629 0.000 1.234 118 R HN 0.365 nan 8.270 nan 0.000 0.493 119 L N -0.031 120.620 121.223 -0.954 0.000 2.381 119 L HA 0.397 4.737 4.340 -0.000 0.000 0.268 119 L C -0.307 176.450 176.870 -0.188 0.000 0.997 119 L CA -0.712 53.953 54.840 -0.291 0.000 0.818 119 L CB 2.241 44.369 42.059 0.115 0.000 1.310 119 L HN 0.470 nan 8.230 nan 0.000 0.416 120 S N 2.213 117.885 115.700 -0.047 0.000 2.480 120 S HA 0.852 5.322 4.470 -0.000 0.000 0.286 120 S C -0.909 173.760 174.600 0.115 0.000 1.180 120 S CA -0.342 57.808 58.200 -0.083 0.000 1.075 120 S CB 0.346 63.515 63.200 -0.051 0.000 0.996 120 S HN 0.417 nan 8.310 nan 0.000 0.487 121 F N 0.944 120.923 119.950 0.050 0.000 2.842 121 F HA 0.452 4.979 4.527 -0.000 0.000 0.319 121 F C -1.336 174.500 175.800 0.059 0.000 1.159 121 F CA -1.479 56.556 58.000 0.058 0.000 0.902 121 F CB 0.206 39.254 39.000 0.079 0.000 1.311 121 F HN 0.134 nan 8.300 nan 0.000 0.453 122 V N 2.479 122.609 119.914 0.358 0.000 2.475 122 V HA 0.380 4.500 4.120 -0.000 0.000 0.292 122 V C 1.124 177.369 176.094 0.251 0.000 1.003 122 V CA 1.428 63.861 62.300 0.221 0.000 1.120 122 V CB -0.182 31.760 31.823 0.199 0.000 0.937 122 V HN 1.751 nan 8.190 nan 0.000 0.476 123 G N 4.157 112.994 108.800 0.063 0.000 2.132 123 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.234 123 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.234 123 G C 0.917 175.751 174.900 -0.109 0.000 0.989 123 G CA 0.645 45.768 45.100 0.039 0.000 0.676 123 G HN 1.140 nan 8.290 nan 0.000 0.522 124 S N -0.738 114.708 115.700 -0.424 0.000 2.478 124 S HA 0.478 4.948 4.470 -0.000 0.000 0.222 124 S C 1.665 176.112 174.600 -0.254 0.000 1.008 124 S CA 1.255 59.063 58.200 -0.652 0.000 0.928 124 S CB 0.267 62.667 63.200 -1.333 0.000 0.781 124 S HN 1.550 nan 8.310 nan 0.000 0.518 125 G N 1.559 110.248 108.800 -0.184 0.000 2.509 125 G HA2 0.487 4.447 3.960 -0.000 0.000 0.269 125 G HA3 0.487 4.447 3.960 -0.000 0.000 0.269 125 G C 0.267 175.132 174.900 -0.058 0.000 1.416 125 G CA 0.023 45.062 45.100 -0.102 0.000 1.052 125 G HN 0.540 nan 8.290 nan 0.000 0.542 126 E N -2.258 117.917 120.200 -0.042 0.000 2.641 126 E HA 0.085 4.435 4.350 -0.000 0.000 0.224 126 E C 1.340 177.926 176.600 -0.022 0.000 0.951 126 E CA 0.169 56.552 56.400 -0.027 0.000 1.102 126 E CB 0.433 30.119 29.700 -0.024 0.000 1.091 126 E HN 0.257 nan 8.360 nan 0.000 0.507 127 V N -0.918 118.982 119.914 -0.024 0.000 3.573 127 V HA 0.274 4.394 4.120 -0.000 0.000 0.270 127 V C 1.322 177.409 176.094 -0.011 0.000 1.221 127 V CA 0.275 62.564 62.300 -0.018 0.000 1.163 127 V CB -0.576 31.235 31.823 -0.019 0.000 0.847 127 V HN 0.244 nan 8.190 nan 0.000 0.468 128 G N 1.888 110.695 108.800 0.012 0.000 2.428 128 G HA2 0.107 4.067 3.960 -0.000 0.000 0.290 128 G HA3 0.107 4.067 3.960 -0.000 0.000 0.290 128 G C 0.598 175.513 174.900 0.024 0.000 0.996 128 G CA 0.164 45.277 45.100 0.021 0.000 1.406 128 G HN 0.426 nan 8.290 nan 0.000 0.445 129 N N 0.689 119.387 118.700 -0.003 0.000 2.629 129 N HA -0.209 4.531 4.740 -0.000 0.000 0.246 129 N C 1.306 176.809 175.510 -0.011 0.000 1.176 129 N CA 1.610 54.660 53.050 0.000 0.000 0.809 129 N CB -0.306 38.177 38.487 -0.005 0.000 1.175 129 N HN 0.771 nan 8.380 nan 0.000 0.577 130 R N -1.491 119.002 120.500 -0.012 0.000 2.590 130 R HA 0.372 4.712 4.340 -0.000 0.000 0.410 130 R C 1.269 177.562 176.300 -0.012 0.000 1.010 130 R CA 0.556 56.641 56.100 -0.025 0.000 1.155 130 R CB 0.934 31.223 30.300 -0.020 0.000 1.455 130 R HN 0.218 nan 8.270 nan 0.000 0.567 131 G N 0.609 109.430 108.800 0.036 0.000 3.465 131 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.219 131 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.219 131 G C -0.020 174.888 174.900 0.013 0.000 0.984 131 G CA -0.656 44.522 45.100 0.130 0.000 0.864 131 G HN 0.045 nan 8.290 nan 0.000 0.485 132 I N 1.942 122.462 120.570 -0.084 0.000 2.392 132 I HA 0.695 4.865 4.170 -0.000 0.000 0.295 132 I C 0.256 176.230 176.117 -0.238 0.000 0.985 132 I CA -0.645 60.518 61.300 -0.229 0.000 1.221 132 I CB 1.808 39.737 38.000 -0.119 0.000 1.366 132 I HN 0.178 nan 8.210 nan 0.000 0.467 133 S N 3.499 118.943 115.700 -0.426 0.000 2.656 133 S HA 0.796 5.266 4.470 -0.000 0.000 0.273 133 S C -0.569 174.016 174.600 -0.024 0.000 1.168 133 S CA 0.027 58.084 58.200 -0.239 0.000 0.817 133 S CB 1.933 64.888 63.200 -0.409 0.000 1.146 133 S HN 0.683 nan 8.310 nan 0.000 0.475 134 A N 0.424 123.346 122.820 0.169 0.000 2.605 134 A HA 0.546 4.866 4.320 -0.000 0.000 0.292 134 A C -0.037 177.710 177.584 0.271 0.000 1.055 134 A CA -0.059 52.139 52.037 0.268 0.000 0.969 134 A CB -0.585 18.549 19.000 0.224 0.000 1.236 134 A HN 1.085 nan 8.150 nan 0.000 0.534 135 C N -0.236 119.267 119.300 0.339 0.000 2.892 135 C HA 0.610 5.069 4.460 -0.000 0.000 0.360 135 C C 1.503 176.633 174.990 0.233 0.000 1.054 135 C CA 0.065 59.231 59.018 0.248 0.000 1.326 135 C CB 0.115 27.970 27.740 0.190 0.000 1.806 135 C HN 0.731 nan 8.230 nan 0.000 0.490 136 A N 3.763 126.579 122.820 -0.007 0.000 1.877 136 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 136 A C 1.919 179.451 177.584 -0.086 0.000 1.186 136 A CA 2.378 54.267 52.037 -0.248 0.000 0.620 136 A CB -0.533 18.271 19.000 -0.327 0.000 0.822 136 A HN 0.967 nan 8.150 nan 0.000 0.443 137 V N -0.548 119.193 119.914 -0.288 0.000 2.407 137 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 137 V C 2.657 178.762 176.094 0.018 0.000 1.055 137 V CA 2.026 64.129 62.300 -0.328 0.000 1.049 137 V CB -1.122 30.476 31.823 -0.376 0.000 0.662 137 V HN 0.738 nan 8.190 nan 0.000 0.455 138 C N 0.222 119.560 119.300 0.063 0.000 2.462 138 C HA -0.100 4.360 4.460 -0.000 0.000 0.278 138 C C 2.149 177.242 174.990 0.172 0.000 1.253 138 C CA 0.954 60.048 59.018 0.127 0.000 1.713 138 C CB -0.833 26.993 27.740 0.142 0.000 2.049 138 C HN 0.623 nan 8.230 nan 0.000 0.477 139 D N -0.345 120.205 120.400 0.251 0.000 2.479 139 D HA 0.110 4.750 4.640 -0.000 0.000 0.216 139 D C 1.428 177.965 176.300 0.394 0.000 1.110 139 D CA 0.324 54.530 54.000 0.343 0.000 0.841 139 D CB -0.525 40.537 40.800 0.437 0.000 1.040 139 D HN 0.441 nan 8.370 nan 0.000 0.505 140 G N 3.608 112.542 108.800 0.222 0.000 2.615 140 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.273 140 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.273 140 G C -0.980 173.673 174.900 -0.412 0.000 0.657 140 G CA -0.439 44.668 45.100 0.011 0.000 2.071 140 G HN 0.214 nan 8.290 nan 0.000 0.562 141 P HA -0.099 nan 4.420 nan 0.000 0.220 141 P C 2.001 179.196 177.300 -0.175 0.000 1.152 141 P CA 0.095 63.135 63.100 -0.099 0.000 0.812 141 P CB 0.367 32.022 31.700 -0.075 0.000 0.792 142 I N -0.885 119.460 120.570 -0.374 0.000 2.315 142 I HA -0.260 3.910 4.170 -0.000 0.000 0.251 142 I C 1.253 177.132 176.117 -0.396 0.000 1.125 142 I CA 1.748 62.757 61.300 -0.485 0.000 1.392 142 I CB -0.170 37.367 38.000 -0.771 0.000 1.065 142 I HN -0.219 nan 8.210 nan 0.000 0.424 143 F N 0.397 120.370 119.950 0.038 0.000 2.727 143 F HA 0.271 4.798 4.527 -0.000 0.000 0.302 143 F C 1.052 176.897 175.800 0.075 0.000 1.097 143 F CA -0.491 57.553 58.000 0.074 0.000 1.330 143 F CB -0.688 38.394 39.000 0.137 0.000 1.084 143 F HN -0.129 nan 8.300 nan 0.000 0.578 144 R N 2.010 122.607 120.500 0.161 0.000 2.446 144 R HA 0.028 4.368 4.340 -0.000 0.000 0.314 144 R C -0.052 176.316 176.300 0.113 0.000 1.003 144 R CA 0.044 56.230 56.100 0.144 0.000 1.018 144 R CB -1.409 28.945 30.300 0.089 0.000 0.945 144 R HN 0.382 nan 8.270 nan 0.000 0.419 145 N N 2.105 120.876 118.700 0.118 0.000 2.740 145 N HA -0.211 4.529 4.740 -0.000 0.000 0.248 145 N C -1.164 174.388 175.510 0.069 0.000 1.062 145 N CA 1.065 54.159 53.050 0.073 0.000 0.704 145 N CB -0.297 38.219 38.487 0.049 0.000 0.968 145 N HN 0.528 nan 8.380 nan 0.000 0.547 146 K N -0.748 119.710 120.400 0.097 0.000 2.395 146 K HA 0.588 4.908 4.320 -0.000 0.000 0.245 146 K C -2.790 173.861 176.600 0.085 0.000 1.017 146 K CA -1.912 54.432 56.287 0.095 0.000 0.852 146 K CB 1.302 33.880 32.500 0.131 0.000 1.311 146 K HN -0.223 nan 8.250 nan 0.000 0.452 147 P HA 0.339 nan 4.420 nan 0.000 0.281 147 P C -0.667 176.698 177.300 0.109 0.000 1.252 147 P CA -0.179 62.955 63.100 0.057 0.000 0.778 147 P CB 0.562 32.345 31.700 0.139 0.000 0.895 148 L N 1.943 123.203 121.223 0.062 0.000 2.301 148 L HA 0.919 5.259 4.340 -0.000 0.000 0.264 148 L C -0.028 176.925 176.870 0.139 0.000 1.016 148 L CA -1.132 53.776 54.840 0.113 0.000 0.821 148 L CB 2.072 44.187 42.059 0.095 0.000 1.346 148 L HN 0.277 nan 8.230 nan 0.000 0.429 149 A N 0.963 123.875 122.820 0.153 0.000 2.449 149 A HA 0.819 5.139 4.320 -0.000 0.000 0.302 149 A C -1.339 176.309 177.584 0.106 0.000 1.048 149 A CA -0.489 51.641 52.037 0.155 0.000 0.708 149 A CB 1.989 21.067 19.000 0.131 0.000 1.274 149 A HN 0.334 nan 8.150 nan 0.000 0.410 150 V N 2.898 122.860 119.914 0.082 0.000 2.540 150 V HA 0.435 4.555 4.120 -0.000 0.000 0.302 150 V C -0.488 175.644 176.094 0.064 0.000 1.035 150 V CA -0.265 62.075 62.300 0.066 0.000 0.873 150 V CB 1.666 33.498 31.823 0.015 0.000 0.992 150 V HN 0.759 nan 8.190 nan 0.000 0.428 151 I N 4.222 124.841 120.570 0.081 0.000 2.312 151 I HA 0.798 4.968 4.170 -0.000 0.000 0.290 151 I C 0.634 176.857 176.117 0.176 0.000 1.008 151 I CA 0.269 61.657 61.300 0.147 0.000 1.226 151 I CB 1.425 39.556 38.000 0.218 0.000 1.371 151 I HN 0.858 nan 8.210 nan 0.000 0.468 152 G N 3.349 112.255 108.800 0.178 0.000 2.339 152 G HA2 0.371 4.331 3.960 -0.000 0.000 0.302 152 G HA3 0.371 4.331 3.960 -0.000 0.000 0.302 152 G C -0.302 174.577 174.900 -0.035 0.000 1.425 152 G CA -0.114 45.058 45.100 0.121 0.000 0.899 152 G HN 0.706 nan 8.290 nan 0.000 0.619 153 G N -1.147 107.539 108.800 -0.189 0.000 4.000 153 G HA2 0.645 4.605 3.960 -0.000 0.000 0.260 153 G HA3 0.645 4.605 3.960 -0.000 0.000 0.260 153 G C 0.560 175.342 174.900 -0.197 0.000 1.047 153 G CA 1.217 46.048 45.100 -0.449 0.000 0.860 153 G HN 1.353 nan 8.290 nan 0.000 0.464 154 G N -0.190 108.534 108.800 -0.126 0.000 2.671 154 G HA2 0.421 4.381 3.960 -0.000 0.000 0.275 154 G HA3 0.421 4.381 3.960 -0.000 0.000 0.275 154 G C 0.335 175.168 174.900 -0.112 0.000 1.368 154 G CA -0.106 44.957 45.100 -0.061 0.000 1.044 154 G HN -0.107 nan 8.290 nan 0.000 0.543 155 D N -0.446 119.919 120.400 -0.059 0.000 2.116 155 D HA -0.162 4.478 4.640 -0.000 0.000 0.193 155 D C 2.587 178.840 176.300 -0.078 0.000 0.998 155 D CA 1.720 55.678 54.000 -0.069 0.000 0.836 155 D CB -0.248 40.527 40.800 -0.042 0.000 0.951 155 D HN 0.247 nan 8.370 nan 0.000 0.449 156 S N 0.103 115.778 115.700 -0.042 0.000 2.359 156 S HA -0.221 4.248 4.470 -0.000 0.000 0.223 156 S C 2.075 176.644 174.600 -0.052 0.000 1.039 156 S CA 1.979 60.167 58.200 -0.019 0.000 1.042 156 S CB -0.293 62.941 63.200 0.056 0.000 0.915 156 S HN 0.278 nan 8.310 nan 0.000 0.439 157 A N 1.940 124.713 122.820 -0.079 0.000 1.908 157 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 157 A C 2.300 179.773 177.584 -0.185 0.000 1.181 157 A CA 1.921 53.885 52.037 -0.121 0.000 0.627 157 A CB -0.638 18.261 19.000 -0.169 0.000 0.818 157 A HN 0.580 nan 8.150 nan 0.000 0.445 158 M N -0.424 119.035 119.600 -0.235 0.000 2.086 158 M HA -0.146 4.334 4.480 -0.000 0.000 0.261 158 M C 1.903 178.125 176.300 -0.131 0.000 1.067 158 M CA 1.695 56.856 55.300 -0.231 0.000 1.116 158 M CB -1.686 30.785 32.600 -0.214 0.000 1.348 158 M HN 0.541 nan 8.290 nan 0.000 0.407 159 E N 0.128 120.269 120.200 -0.098 0.000 2.017 159 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 159 E C 2.057 178.632 176.600 -0.040 0.000 0.997 159 E CA 1.161 57.524 56.400 -0.062 0.000 0.804 159 E CB -0.084 29.573 29.700 -0.071 0.000 0.757 159 E HN 0.434 nan 8.360 nan 0.000 0.448 160 E N 0.672 120.831 120.200 -0.068 0.000 2.049 160 E HA -0.243 4.107 4.350 -0.000 0.000 0.198 160 E C 2.159 178.711 176.600 -0.079 0.000 1.007 160 E CA 1.273 57.622 56.400 -0.084 0.000 0.809 160 E CB -0.440 29.201 29.700 -0.099 0.000 0.749 160 E HN 0.275 nan 8.360 nan 0.000 0.450 161 A N 1.504 124.265 122.820 -0.097 0.000 1.908 161 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 161 A C 2.085 179.621 177.584 -0.080 0.000 1.181 161 A CA 2.034 54.009 52.037 -0.103 0.000 0.627 161 A CB -0.807 18.123 19.000 -0.118 0.000 0.818 161 A HN 0.274 nan 8.150 nan 0.000 0.445 162 N N -1.355 117.310 118.700 -0.057 0.000 2.084 162 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 162 N C 1.430 176.928 175.510 -0.021 0.000 1.030 162 N CA 1.737 54.760 53.050 -0.045 0.000 0.849 162 N CB -0.393 38.075 38.487 -0.033 0.000 1.012 162 N HN 0.399 nan 8.380 nan 0.000 0.423 163 F N 0.935 120.813 119.950 -0.121 0.000 2.126 163 F HA -0.036 4.491 4.527 -0.000 0.000 0.299 163 F C 1.708 177.438 175.800 -0.116 0.000 1.096 163 F CA 1.188 59.124 58.000 -0.107 0.000 1.255 163 F CB -0.214 38.740 39.000 -0.076 0.000 0.997 163 F HN 0.069 nan 8.300 nan 0.000 0.479 164 L N 0.011 121.239 121.223 0.009 0.000 2.456 164 L HA -0.154 4.186 4.340 -0.000 0.000 0.224 164 L C 2.246 179.043 176.870 -0.122 0.000 1.148 164 L CA 1.368 56.176 54.840 -0.055 0.000 0.825 164 L CB -1.031 40.925 42.059 -0.172 0.000 0.937 164 L HN 0.325 nan 8.230 nan 0.000 0.450 165 T N -2.923 111.523 114.554 -0.180 0.000 3.113 165 T HA -0.122 4.228 4.350 -0.000 0.000 0.263 165 T C 1.575 176.119 174.700 -0.259 0.000 1.143 165 T CA 0.612 62.604 62.100 -0.180 0.000 1.090 165 T CB -0.200 68.578 68.868 -0.151 0.000 0.922 165 T HN 0.509 nan 8.240 nan 0.000 0.521 166 K N -0.635 119.485 120.400 -0.466 0.000 2.400 166 K HA 0.091 4.410 4.320 -0.000 0.000 0.194 166 K C 0.998 177.197 176.600 -0.669 0.000 1.033 166 K CA 0.374 56.280 56.287 -0.635 0.000 1.021 166 K CB -0.166 31.797 32.500 -0.896 0.000 0.808 166 K HN 0.413 nan 8.250 nan 0.000 0.505 167 Y N 1.547 121.760 120.300 -0.145 0.000 2.576 167 Y HA 0.298 4.848 4.550 -0.000 0.000 0.282 167 Y C 1.616 177.508 175.900 -0.014 0.000 1.139 167 Y CA -0.179 57.886 58.100 -0.058 0.000 1.265 167 Y CB -0.524 37.928 38.460 -0.014 0.000 1.376 167 Y HN 0.068 nan 8.280 nan 0.000 0.511 168 G N 0.208 109.086 108.800 0.130 0.000 2.539 168 G HA2 0.296 4.256 3.960 -0.000 0.000 0.258 168 G HA3 0.296 4.256 3.960 -0.000 0.000 0.258 168 G C 0.848 175.749 174.900 0.002 0.000 1.202 168 G CA 0.195 45.341 45.100 0.077 0.000 0.851 168 G HN 0.291 nan 8.290 nan 0.000 0.556 169 S N -0.354 115.346 115.700 -0.000 0.000 2.423 169 S HA 0.027 4.497 4.470 -0.000 0.000 0.231 169 S C 0.808 175.360 174.600 -0.080 0.000 1.014 169 S CA 1.215 59.397 58.200 -0.030 0.000 0.965 169 S CB -0.313 62.880 63.200 -0.012 0.000 0.785 169 S HN 0.893 nan 8.310 nan 0.000 0.495 170 K N -0.724 119.602 120.400 -0.122 0.000 2.610 170 K HA 0.583 4.903 4.320 -0.000 0.000 0.278 170 K C -2.181 174.253 176.600 -0.277 0.000 0.964 170 K CA -0.982 55.172 56.287 -0.222 0.000 0.859 170 K CB 1.552 33.865 32.500 -0.311 0.000 1.434 170 K HN -0.067 nan 8.250 nan 0.000 0.410 171 V N 2.141 121.875 119.914 -0.300 0.000 2.531 171 V HA 0.379 4.499 4.120 -0.000 0.000 0.301 171 V C -1.427 174.507 176.094 -0.267 0.000 1.034 171 V CA -0.780 61.380 62.300 -0.234 0.000 0.865 171 V CB 0.984 32.727 31.823 -0.132 0.000 0.995 171 V HN 0.645 nan 8.190 nan 0.000 0.424 172 Y N 4.226 124.508 120.300 -0.030 0.000 2.323 172 Y HA 0.611 5.161 4.550 -0.000 0.000 0.331 172 Y C 0.333 176.207 175.900 -0.044 0.000 1.092 172 Y CA -0.850 57.225 58.100 -0.041 0.000 1.150 172 Y CB 1.333 39.771 38.460 -0.036 0.000 1.200 172 Y HN 0.450 nan 8.280 nan 0.000 0.472 173 I N 5.077 125.714 120.570 0.111 0.000 2.328 173 I HA 0.303 4.473 4.170 -0.000 0.000 0.287 173 I C -0.678 175.487 176.117 0.080 0.000 1.012 173 I CA -0.325 61.014 61.300 0.065 0.000 1.195 173 I CB 0.736 38.750 38.000 0.024 0.000 1.350 173 I HN 0.436 nan 8.210 nan 0.000 0.464 174 I N 6.268 126.897 120.570 0.098 0.000 2.306 174 I HA 0.214 4.384 4.170 -0.000 0.000 0.288 174 I C -0.357 175.880 176.117 0.199 0.000 1.036 174 I CA -0.357 60.994 61.300 0.084 0.000 1.221 174 I CB 0.325 38.339 38.000 0.023 0.000 1.385 174 I HN 0.529 nan 8.210 nan 0.000 0.472 175 H N 6.077 125.213 119.070 0.109 0.000 2.495 175 H HA 0.372 4.928 4.556 -0.000 0.000 0.348 175 H C 0.829 176.269 175.328 0.186 0.000 1.113 175 H CA -1.169 55.003 56.048 0.206 0.000 1.195 175 H CB 1.398 31.387 29.762 0.377 0.000 1.521 175 H HN 0.546 nan 8.280 nan 0.000 0.509 176 R N 3.057 123.435 120.500 -0.202 0.000 2.189 176 R HA 0.121 4.461 4.340 -0.000 0.000 0.218 176 R C -0.060 176.067 176.300 -0.288 0.000 1.074 176 R CA 0.296 56.285 56.100 -0.186 0.000 0.991 176 R CB 0.244 30.497 30.300 -0.078 0.000 0.883 176 R HN 0.247 nan 8.270 nan 0.000 0.457 177 R N 1.508 121.602 120.500 -0.677 0.000 2.606 177 R HA 0.066 4.406 4.340 -0.000 0.000 0.249 177 R C 0.206 176.434 176.300 -0.120 0.000 1.127 177 R CA -0.309 55.590 56.100 -0.335 0.000 1.133 177 R CB 0.307 30.485 30.300 -0.203 0.000 1.243 177 R HN 0.239 nan 8.270 nan 0.000 0.558 178 D N -1.460 118.843 120.400 -0.163 0.000 2.368 178 D HA 0.275 4.915 4.640 -0.000 0.000 0.218 178 D C -0.292 175.409 176.300 -0.998 0.000 1.112 178 D CA -0.259 53.493 54.000 -0.413 0.000 0.834 178 D CB 0.453 41.026 40.800 -0.379 0.000 0.953 178 D HN 0.467 nan 8.370 nan 0.000 0.505 179 A N -0.551 121.967 122.820 -0.503 0.000 2.606 179 A HA 0.600 4.920 4.320 -0.000 0.000 0.293 179 A C -1.526 176.108 177.584 0.083 0.000 1.082 179 A CA -0.863 50.860 52.037 -0.525 0.000 0.685 179 A CB 0.906 19.722 19.000 -0.306 0.000 1.284 179 A HN -0.021 nan 8.150 nan 0.000 0.408 180 F N 0.508 120.631 119.950 0.289 0.000 2.377 180 F HA 0.530 5.057 4.527 -0.000 0.000 0.328 180 F C 1.842 177.703 175.800 0.101 0.000 1.094 180 F CA -0.651 57.457 58.000 0.180 0.000 1.093 180 F CB 1.545 40.636 39.000 0.153 0.000 1.214 180 F HN 0.722 nan 8.300 nan 0.000 0.518 181 R N 0.618 121.285 120.500 0.278 0.000 2.427 181 R HA 0.648 4.988 4.340 -0.000 0.000 0.262 181 R C 0.187 176.555 176.300 0.114 0.000 0.943 181 R CA -0.099 56.101 56.100 0.166 0.000 1.081 181 R CB -0.135 30.253 30.300 0.146 0.000 1.166 181 R HN 0.475 nan 8.270 nan 0.000 0.534 182 A N 1.536 124.429 122.820 0.122 0.000 2.267 182 A HA 0.405 4.725 4.320 -0.000 0.000 0.271 182 A C 0.291 177.911 177.584 0.060 0.000 1.131 182 A CA -0.193 51.873 52.037 0.048 0.000 0.818 182 A CB 0.440 19.422 19.000 -0.030 0.000 1.118 182 A HN 0.522 nan 8.150 nan 0.000 0.501 183 S N -0.633 115.084 115.700 0.028 0.000 2.603 183 S HA 0.197 4.667 4.470 -0.000 0.000 0.268 183 S C 0.980 175.605 174.600 0.040 0.000 1.317 183 S CA 0.165 58.383 58.200 0.029 0.000 1.012 183 S CB 0.971 64.177 63.200 0.008 0.000 0.926 183 S HN 0.769 nan 8.310 nan 0.000 0.539 184 K N 0.064 120.488 120.400 0.040 0.000 2.063 184 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 184 K C 1.628 178.250 176.600 0.037 0.000 1.048 184 K CA 1.685 57.999 56.287 0.046 0.000 0.928 184 K CB -0.477 32.044 32.500 0.035 0.000 0.713 184 K HN 0.682 nan 8.250 nan 0.000 0.442 185 I N 1.121 121.703 120.570 0.020 0.000 2.142 185 I HA -0.301 3.869 4.170 -0.000 0.000 0.240 185 I C 2.386 178.505 176.117 0.004 0.000 1.078 185 I CA 1.341 62.647 61.300 0.010 0.000 1.343 185 I CB -0.476 37.523 38.000 -0.001 0.000 1.046 185 I HN 0.209 nan 8.210 nan 0.000 0.405 186 M N -0.249 119.348 119.600 -0.005 0.000 2.149 186 M HA -0.207 4.273 4.480 -0.000 0.000 0.261 186 M C 2.286 178.570 176.300 -0.027 0.000 1.064 186 M CA 1.667 56.951 55.300 -0.028 0.000 1.102 186 M CB -1.278 31.295 32.600 -0.045 0.000 1.369 186 M HN 0.392 nan 8.290 nan 0.000 0.408 187 Q N -0.786 119.028 119.800 0.022 0.000 2.123 187 Q HA -0.205 4.135 4.340 -0.000 0.000 0.199 187 Q C 2.091 178.145 176.000 0.090 0.000 0.966 187 Q CA 1.232 57.087 55.803 0.087 0.000 0.845 187 Q CB -0.191 28.662 28.738 0.192 0.000 0.907 187 Q HN 0.455 nan 8.270 nan 0.000 0.439 188 Q N 1.422 121.261 119.800 0.064 0.000 2.084 188 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 188 Q C 1.853 177.872 176.000 0.031 0.000 0.978 188 Q CA 1.666 57.501 55.803 0.053 0.000 0.844 188 Q CB -0.089 28.672 28.738 0.038 0.000 0.898 188 Q HN 0.159 nan 8.270 nan 0.000 0.426 189 R N -0.522 119.983 120.500 0.009 0.000 2.083 189 R HA -0.083 4.257 4.340 -0.000 0.000 0.237 189 R C 2.054 178.344 176.300 -0.017 0.000 1.137 189 R CA 1.808 57.902 56.100 -0.009 0.000 0.951 189 R CB -0.628 29.659 30.300 -0.022 0.000 0.851 189 R HN 0.350 nan 8.270 nan 0.000 0.434 190 A N 0.069 122.872 122.820 -0.027 0.000 1.930 190 A HA 0.008 4.328 4.320 -0.000 0.000 0.215 190 A C 2.136 179.728 177.584 0.013 0.000 1.176 190 A CA 0.904 52.916 52.037 -0.042 0.000 0.632 190 A CB -0.357 18.570 19.000 -0.121 0.000 0.819 190 A HN 0.340 nan 8.150 nan 0.000 0.445 191 L N 0.518 121.783 121.223 0.070 0.000 2.217 191 L HA -0.099 4.241 4.340 -0.000 0.000 0.211 191 L C 2.463 179.371 176.870 0.063 0.000 1.107 191 L CA 1.361 56.266 54.840 0.108 0.000 0.783 191 L CB -0.231 41.935 42.059 0.179 0.000 0.919 191 L HN 0.543 nan 8.230 nan 0.000 0.442 192 S N -1.779 113.945 115.700 0.039 0.000 2.593 192 S HA 0.005 4.475 4.470 -0.000 0.000 0.217 192 S C 0.848 175.450 174.600 0.003 0.000 0.966 192 S CA -0.345 57.869 58.200 0.023 0.000 0.914 192 S CB -0.424 62.787 63.200 0.019 0.000 0.776 192 S HN 0.304 nan 8.310 nan 0.000 0.523 193 N N 3.044 121.740 118.700 -0.008 0.000 2.406 193 N HA 0.300 5.040 4.740 -0.000 0.000 0.251 193 N C -2.169 173.321 175.510 -0.032 0.000 1.069 193 N CA -2.126 50.907 53.050 -0.029 0.000 0.947 193 N CB 1.295 39.756 38.487 -0.044 0.000 1.111 193 N HN -0.052 nan 8.380 nan 0.000 0.497 194 P HA -0.114 nan 4.420 nan 0.000 0.220 194 P C 0.371 177.638 177.300 -0.055 0.000 1.144 194 P CA 1.407 64.487 63.100 -0.034 0.000 0.800 194 P CB 0.322 32.003 31.700 -0.032 0.000 0.772 195 K N -1.353 119.004 120.400 -0.073 0.000 2.426 195 K HA 0.131 4.451 4.320 -0.000 0.000 0.193 195 K C 0.565 177.087 176.600 -0.130 0.000 1.028 195 K CA 0.159 56.385 56.287 -0.102 0.000 1.047 195 K CB 0.152 32.589 32.500 -0.106 0.000 0.821 195 K HN 0.231 nan 8.250 nan 0.000 0.513 196 I N 1.963 122.473 120.570 -0.100 0.000 2.336 196 I HA 0.093 4.263 4.170 -0.000 0.000 0.292 196 I C -1.046 175.025 176.117 -0.077 0.000 0.991 196 I CA -0.613 60.627 61.300 -0.101 0.000 1.227 196 I CB 1.424 39.380 38.000 -0.073 0.000 1.366 196 I HN -0.056 nan 8.210 nan 0.000 0.466 197 D N 5.748 126.096 120.400 -0.087 0.000 2.440 197 D HA 0.319 4.959 4.640 -0.000 0.000 0.239 197 D C -0.630 175.692 176.300 0.035 0.000 1.084 197 D CA -0.213 53.786 54.000 -0.002 0.000 0.843 197 D CB 2.021 42.850 40.800 0.048 0.000 1.097 197 D HN 0.053 nan 8.370 nan 0.000 0.531 198 V N 3.511 123.375 119.914 -0.084 0.000 2.461 198 V HA 0.321 4.440 4.120 -0.000 0.000 0.275 198 V C 0.353 176.219 176.094 -0.381 0.000 1.047 198 V CA -0.480 61.641 62.300 -0.297 0.000 0.955 198 V CB 0.931 32.373 31.823 -0.635 0.000 0.988 198 V HN 0.511 nan 8.190 nan 0.000 0.471 199 I N 4.593 124.981 120.570 -0.304 0.000 2.405 199 I HA 0.315 4.485 4.170 -0.000 0.000 0.280 199 I C -0.287 175.747 176.117 -0.138 0.000 1.027 199 I CA -0.180 61.013 61.300 -0.178 0.000 1.161 199 I CB 0.789 38.735 38.000 -0.091 0.000 1.300 199 I HN 0.616 nan 8.210 nan 0.000 0.463 200 W N 4.557 125.866 121.300 0.014 0.000 2.129 200 W HA 0.256 4.916 4.660 -0.000 0.000 0.349 200 W C 1.096 177.587 176.519 -0.047 0.000 1.279 200 W CA -0.258 57.070 57.345 -0.027 0.000 1.306 200 W CB 0.094 29.514 29.460 -0.066 0.000 1.140 200 W HN 0.498 nan 8.180 nan 0.000 0.613 201 N N 0.539 119.367 118.700 0.212 0.000 2.716 201 N HA -0.207 4.533 4.740 -0.000 0.000 0.250 201 N C -1.163 174.368 175.510 0.035 0.000 1.033 201 N CA 0.456 53.542 53.050 0.060 0.000 0.727 201 N CB -0.792 37.723 38.487 0.047 0.000 0.950 201 N HN 0.213 nan 8.380 nan 0.000 0.541 202 S N -0.713 115.006 115.700 0.031 0.000 2.599 202 S HA 0.746 5.216 4.470 -0.000 0.000 0.287 202 S C -0.481 174.117 174.600 -0.003 0.000 1.105 202 S CA -0.721 57.483 58.200 0.006 0.000 0.899 202 S CB 2.508 65.706 63.200 -0.002 0.000 1.100 202 S HN 0.120 nan 8.310 nan 0.000 0.482 203 S N 0.779 116.462 115.700 -0.028 0.000 2.546 203 S HA 0.535 5.005 4.470 -0.000 0.000 0.274 203 S C -0.946 173.583 174.600 -0.119 0.000 1.121 203 S CA -0.645 57.529 58.200 -0.044 0.000 0.887 203 S CB 1.633 64.817 63.200 -0.027 0.000 1.094 203 S HN 0.474 nan 8.310 nan 0.000 0.474 204 V N 3.229 123.015 119.914 -0.214 0.000 2.461 204 V HA 0.191 4.311 4.120 -0.000 0.000 0.275 204 V C 1.049 176.813 176.094 -0.551 0.000 1.047 204 V CA -0.090 61.949 62.300 -0.436 0.000 0.955 204 V CB 1.111 32.547 31.823 -0.645 0.000 0.988 204 V HN 0.862 nan 8.190 nan 0.000 0.471 205 V N 1.333 121.032 119.914 -0.358 0.000 3.661 205 V HA 0.489 4.609 4.120 -0.000 0.000 0.271 205 V C 0.358 176.422 176.094 -0.051 0.000 1.315 205 V CA 0.392 62.590 62.300 -0.170 0.000 1.072 205 V CB 0.018 31.813 31.823 -0.046 0.000 0.830 205 V HN 0.868 nan 8.190 nan 0.000 0.443 206 E N -0.391 119.738 120.200 -0.117 0.000 2.388 206 E HA 0.690 5.039 4.350 -0.000 0.000 0.282 206 E C -1.167 175.529 176.600 0.160 0.000 1.026 206 E CA -0.027 56.484 56.400 0.186 0.000 0.820 206 E CB 2.166 31.987 29.700 0.201 0.000 1.226 206 E HN 0.411 nan 8.360 nan 0.000 0.432 211 G N 0.082 109.045 108.800 0.271 0.000 2.528 211 G HA2 0.293 4.253 3.960 -0.000 0.000 0.289 211 G HA3 0.293 4.253 3.960 -0.000 0.000 0.289 211 G C -0.328 174.684 174.900 0.186 0.000 1.192 211 G CA -0.048 45.145 45.100 0.156 0.000 0.921 211 G HN 0.803 nan 8.290 nan 0.000 0.512 212 D N -0.999 119.463 120.400 0.103 0.000 2.371 212 D HA 0.207 4.847 4.640 -0.000 0.000 0.221 212 D C 1.522 177.871 176.300 0.081 0.000 0.986 212 D CA 1.543 55.596 54.000 0.089 0.000 0.899 212 D CB 0.035 40.865 40.800 0.050 0.000 0.902 212 D HN 0.743 nan 8.370 nan 0.000 0.530 213 G N 0.192 109.040 108.800 0.079 0.000 1.781 213 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.082 213 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.082 213 G C 0.745 175.669 174.900 0.041 0.000 0.919 213 G CA 0.232 45.365 45.100 0.054 0.000 1.202 213 G HN 0.241 nan 8.290 nan 0.000 0.393 214 E N 0.495 120.713 120.200 0.029 0.000 2.075 214 E HA 0.210 4.560 4.350 -0.000 0.000 0.190 214 E C 1.166 177.778 176.600 0.020 0.000 0.969 214 E CA -0.103 56.310 56.400 0.021 0.000 0.815 214 E CB 0.083 29.791 29.700 0.014 0.000 0.776 214 E HN 0.309 nan 8.360 nan 0.000 0.457 215 R N 1.746 122.257 120.500 0.019 0.000 2.585 215 R HA -0.052 4.288 4.340 -0.000 0.000 0.275 215 R C -0.435 175.875 176.300 0.018 0.000 1.018 215 R CA 0.247 56.354 56.100 0.013 0.000 1.072 215 R CB 0.304 30.609 30.300 0.009 0.000 0.953 215 R HN 0.133 nan 8.270 nan 0.000 0.419 216 D N 3.478 123.882 120.400 0.008 0.000 2.943 216 D HA 0.180 4.820 4.640 -0.000 0.000 0.249 216 D C -0.860 175.439 176.300 -0.002 0.000 1.231 216 D CA -0.351 53.654 54.000 0.008 0.000 0.979 216 D CB -0.128 40.673 40.800 0.001 0.000 1.053 216 D HN 0.288 nan 8.370 nan 0.000 0.504 217 V N -0.968 118.948 119.914 0.003 0.000 3.147 217 V HA 0.463 4.583 4.120 -0.000 0.000 0.306 217 V C -0.218 175.880 176.094 0.008 0.000 1.209 217 V CA -1.413 60.882 62.300 -0.008 0.000 1.023 217 V CB 1.462 33.267 31.823 -0.029 0.000 1.059 217 V HN 0.009 nan 8.190 nan 0.000 0.435 218 L N 2.636 123.861 121.223 0.003 0.000 2.543 218 L HA 0.517 4.857 4.340 -0.000 0.000 0.285 218 L C 1.146 178.012 176.870 -0.007 0.000 1.236 218 L CA 2.029 56.864 54.840 -0.009 0.000 0.871 218 L CB 0.991 43.049 42.059 -0.003 0.000 1.121 218 L HN 1.083 nan 8.230 nan 0.000 0.501 219 G N 1.887 110.659 108.800 -0.046 0.000 2.659 219 G HA2 0.555 4.515 3.960 -0.000 0.000 0.197 219 G HA3 0.555 4.515 3.960 -0.000 0.000 0.197 219 G C 0.222 175.059 174.900 -0.105 0.000 1.099 219 G CA 0.519 45.619 45.100 -0.000 0.000 0.759 219 G HN 1.100 nan 8.290 nan 0.000 0.715 220 G N -0.839 107.656 108.800 -0.509 0.000 2.441 220 G HA2 0.513 4.473 3.960 -0.000 0.000 0.294 220 G HA3 0.513 4.473 3.960 -0.000 0.000 0.294 220 G C -1.952 172.173 174.900 -1.292 0.000 1.393 220 G CA -0.786 43.861 45.100 -0.756 0.000 0.796 220 G HN 0.315 nan 8.290 nan 0.000 0.494 221 L N -0.840 119.944 121.223 -0.731 0.000 2.309 221 L HA 0.722 5.062 4.340 -0.000 0.000 0.261 221 L C -0.655 176.217 176.870 0.003 0.000 1.021 221 L CA -1.198 53.405 54.840 -0.394 0.000 0.823 221 L CB 2.481 44.395 42.059 -0.242 0.000 1.366 221 L HN 0.353 nan 8.230 nan 0.000 0.423 222 K N 0.928 121.359 120.400 0.051 0.000 2.367 222 K HA 0.538 4.858 4.320 -0.000 0.000 0.263 222 K C -1.278 175.294 176.600 -0.048 0.000 1.000 222 K CA -0.261 56.078 56.287 0.086 0.000 0.891 222 K CB 1.412 33.979 32.500 0.112 0.000 1.117 222 K HN 0.261 nan 8.250 nan 0.000 0.443 223 V N 4.087 123.972 119.914 -0.049 0.000 2.435 223 V HA 0.426 4.546 4.120 -0.000 0.000 0.290 223 V C -0.275 175.788 176.094 -0.051 0.000 1.030 223 V CA -0.859 61.392 62.300 -0.080 0.000 0.881 223 V CB 1.542 33.307 31.823 -0.097 0.000 0.983 223 V HN 0.573 nan 8.190 nan 0.000 0.445 224 K N 4.383 124.753 120.400 -0.050 0.000 2.358 224 K HA 0.299 4.619 4.320 -0.000 0.000 0.260 224 K C -0.191 176.396 176.600 -0.021 0.000 0.956 224 K CA -0.595 55.675 56.287 -0.029 0.000 0.834 224 K CB 0.928 33.414 32.500 -0.025 0.000 1.102 224 K HN 0.736 nan 8.250 nan 0.000 0.431 225 N N 4.588 123.281 118.700 -0.012 0.000 2.438 225 N HA -0.046 4.694 4.740 -0.000 0.000 0.267 225 N C 0.647 176.155 175.510 -0.004 0.000 1.222 225 N CA 0.157 53.205 53.050 -0.002 0.000 0.930 225 N CB 1.319 39.808 38.487 0.004 0.000 1.083 225 N HN 0.466 nan 8.380 nan 0.000 0.476 226 V N 4.488 124.399 119.914 -0.005 0.000 3.078 226 V HA -0.122 3.998 4.120 -0.000 0.000 0.265 226 V C 1.709 177.798 176.094 -0.008 0.000 1.122 226 V CA 1.048 63.344 62.300 -0.007 0.000 1.141 226 V CB 0.119 31.935 31.823 -0.011 0.000 0.735 226 V HN 0.575 nan 8.190 nan 0.000 0.498 227 V N -0.071 119.840 119.914 -0.006 0.000 2.403 227 V HA -0.087 4.033 4.120 -0.000 0.000 0.239 227 V C 2.640 178.731 176.094 -0.006 0.000 1.041 227 V CA 2.065 64.360 62.300 -0.009 0.000 1.051 227 V CB -0.011 31.805 31.823 -0.011 0.000 0.704 227 V HN 0.739 nan 8.190 nan 0.000 0.472 228 T N -2.475 112.077 114.554 -0.003 0.000 3.014 228 T HA 0.187 4.537 4.350 -0.000 0.000 0.263 228 T C 1.628 176.327 174.700 -0.002 0.000 1.078 228 T CA 1.385 63.484 62.100 -0.002 0.000 1.135 228 T CB 0.424 69.292 68.868 0.001 0.000 0.895 228 T HN 1.037 nan 8.240 nan 0.000 0.480 229 G N 1.190 109.989 108.800 -0.002 0.000 2.195 229 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.246 229 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.246 229 G C -0.179 174.719 174.900 -0.003 0.000 0.984 229 G CA 0.088 45.186 45.100 -0.002 0.000 0.633 229 G HN 0.826 nan 8.290 nan 0.000 0.525 230 D N 0.287 120.685 120.400 -0.003 0.000 2.414 230 D HA 0.435 5.075 4.640 -0.000 0.000 0.242 230 D C 0.440 176.736 176.300 -0.007 0.000 1.129 230 D CA 0.140 54.138 54.000 -0.004 0.000 0.885 230 D CB 1.100 41.899 40.800 -0.002 0.000 1.198 230 D HN 0.211 nan 8.370 nan 0.000 0.437 231 V N 3.472 123.382 119.914 -0.006 0.000 2.459 231 V HA 0.519 4.638 4.120 -0.000 0.000 0.295 231 V C 0.054 176.144 176.094 -0.007 0.000 1.029 231 V CA -0.540 61.756 62.300 -0.008 0.000 0.874 231 V CB 1.304 33.125 31.823 -0.003 0.000 0.985 231 V HN 0.771 nan 8.190 nan 0.000 0.438 232 S N 2.523 118.217 115.700 -0.009 0.000 2.671 232 S HA 0.719 5.189 4.470 -0.000 0.000 0.299 232 S C -1.325 173.283 174.600 0.014 0.000 1.116 232 S CA -1.031 57.165 58.200 -0.006 0.000 0.912 232 S CB 2.288 65.475 63.200 -0.021 0.000 1.130 232 S HN 0.545 nan 8.310 nan 0.000 0.501 233 D N 0.349 120.767 120.400 0.030 0.000 2.163 233 D HA 0.645 5.285 4.640 -0.000 0.000 0.248 233 D C -1.230 175.093 176.300 0.038 0.000 1.035 233 D CA -0.257 53.803 54.000 0.101 0.000 0.872 233 D CB 1.580 42.453 40.800 0.121 0.000 1.183 233 D HN 0.396 nan 8.370 nan 0.000 0.445 234 L N 2.036 123.275 121.223 0.025 0.000 2.406 234 L HA 0.297 4.637 4.340 -0.000 0.000 0.270 234 L C -0.443 176.404 176.870 -0.038 0.000 0.982 234 L CA -0.634 54.148 54.840 -0.095 0.000 0.843 234 L CB 1.302 43.219 42.059 -0.235 0.000 1.225 234 L HN 0.176 nan 8.230 nan 0.000 0.412 235 K N 3.821 124.237 120.400 0.028 0.000 2.379 235 K HA 0.591 4.910 4.320 -0.000 0.000 0.284 235 K C -1.457 175.192 176.600 0.080 0.000 1.044 235 K CA -0.121 56.207 56.287 0.067 0.000 0.974 235 K CB 0.698 33.258 32.500 0.100 0.000 0.962 235 K HN 0.537 nan 8.250 nan 0.000 0.474 236 V N 2.969 122.905 119.914 0.037 0.000 3.000 236 V HA 0.064 4.184 4.120 -0.000 0.000 0.300 236 V C -0.162 175.965 176.094 0.055 0.000 1.251 236 V CA -0.561 61.786 62.300 0.079 0.000 0.972 236 V CB 2.371 34.234 31.823 0.066 0.000 1.065 236 V HN 0.913 nan 8.190 nan 0.000 0.431 237 S N 2.254 118.023 115.700 0.114 0.000 2.517 237 S HA 0.412 4.882 4.470 -0.000 0.000 0.214 237 S C 0.388 175.136 174.600 0.246 0.000 0.991 237 S CA 0.559 58.845 58.200 0.143 0.000 0.906 237 S CB 0.787 64.082 63.200 0.158 0.000 0.789 237 S HN 1.118 nan 8.310 nan 0.000 0.513 238 G N 0.990 109.919 108.800 0.215 0.000 2.706 238 G HA2 0.618 4.578 3.960 -0.000 0.000 0.297 238 G HA3 0.618 4.578 3.960 -0.000 0.000 0.297 238 G C -2.099 172.756 174.900 -0.074 0.000 1.403 238 G CA -0.499 44.671 45.100 0.117 0.000 0.954 238 G HN 0.139 nan 8.290 nan 0.000 0.500 239 L N 0.853 121.903 121.223 -0.288 0.000 2.409 239 L HA 0.867 5.207 4.340 -0.000 0.000 0.272 239 L C -1.847 174.696 176.870 -0.545 0.000 0.980 239 L CA -0.969 53.707 54.840 -0.275 0.000 0.826 239 L CB 1.504 43.409 42.059 -0.256 0.000 1.268 239 L HN 0.386 nan 8.230 nan 0.000 0.407 240 F N 4.865 124.626 119.950 -0.316 0.000 2.477 240 F HA 0.498 5.024 4.527 -0.000 0.000 0.335 240 F C -0.542 175.116 175.800 -0.235 0.000 1.130 240 F CA -0.288 57.552 58.000 -0.267 0.000 0.948 240 F CB 1.430 40.327 39.000 -0.172 0.000 1.154 240 F HN 0.244 nan 8.300 nan 0.000 0.439 241 F N 2.807 122.847 119.950 0.149 0.000 2.444 241 F HA 0.441 4.968 4.527 -0.000 0.000 0.360 241 F C 0.666 176.520 175.800 0.089 0.000 1.106 241 F CA -0.570 57.493 58.000 0.105 0.000 1.170 241 F CB 0.782 39.817 39.000 0.059 0.000 1.113 241 F HN 0.523 nan 8.300 nan 0.000 0.521 242 A N 5.541 128.510 122.820 0.248 0.000 3.214 242 A HA 0.419 4.739 4.320 -0.000 0.000 0.304 242 A C 0.528 178.181 177.584 0.115 0.000 0.969 242 A CA -0.350 51.772 52.037 0.141 0.000 0.986 242 A CB -0.854 18.192 19.000 0.078 0.000 1.073 242 A HN 0.816 nan 8.150 nan 0.000 0.487 243 I N -2.911 117.727 120.570 0.114 0.000 3.914 243 I HA 0.595 4.765 4.170 -0.000 0.000 0.333 243 I C 0.558 176.703 176.117 0.048 0.000 1.449 243 I CA 0.128 61.483 61.300 0.091 0.000 1.135 243 I CB -0.005 38.062 38.000 0.111 0.000 1.073 243 I HN 0.522 nan 8.210 nan 0.000 0.401 244 G N 1.209 110.027 108.800 0.030 0.000 2.612 244 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.686 244 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.686 244 G C -1.278 173.579 174.900 -0.071 0.000 1.274 244 G CA -0.743 44.406 45.100 0.081 0.000 0.849 244 G HN 0.588 nan 8.290 nan 0.000 0.595 245 H N -0.159 118.973 119.070 0.102 0.000 2.855 245 H HA 0.765 5.321 4.556 -0.000 0.000 0.363 245 H C -0.428 174.933 175.328 0.055 0.000 1.185 245 H CA -0.614 55.494 56.048 0.100 0.000 1.174 245 H CB 2.017 31.881 29.762 0.170 0.000 1.857 245 H HN 0.481 nan 8.280 nan 0.000 0.565 246 E N 2.343 122.618 120.200 0.125 0.000 2.267 246 E HA 0.231 4.581 4.350 -0.000 0.000 0.248 246 E C -2.713 173.837 176.600 -0.084 0.000 0.899 246 E CA -2.061 54.336 56.400 -0.005 0.000 0.764 246 E CB 1.834 31.532 29.700 -0.003 0.000 1.227 246 E HN 0.344 nan 8.360 nan 0.000 0.421 247 P HA 0.028 nan 4.420 nan 0.000 0.271 247 P C -0.644 176.568 177.300 -0.146 0.000 1.220 247 P CA -0.140 62.743 63.100 -0.362 0.000 0.768 247 P CB 0.737 31.908 31.700 -0.882 0.000 0.848 248 A N 2.940 125.745 122.820 -0.024 0.000 3.004 248 A HA 0.329 4.649 4.320 -0.000 0.000 0.286 248 A C 1.000 178.685 177.584 0.168 0.000 1.632 248 A CA 0.029 52.114 52.037 0.080 0.000 1.339 248 A CB -0.989 18.085 19.000 0.123 0.000 1.136 248 A HN 0.560 nan 8.150 nan 0.000 0.577 249 T N -2.089 112.492 114.554 0.045 0.000 3.040 249 T HA 0.149 4.499 4.350 -0.000 0.000 0.266 249 T C 1.460 176.082 174.700 -0.131 0.000 1.005 249 T CA 0.131 62.194 62.100 -0.062 0.000 0.906 249 T CB 0.053 68.856 68.868 -0.109 0.000 1.082 249 T HN 0.529 nan 8.240 nan 0.000 0.531 250 K N 1.619 122.021 120.400 0.004 0.000 2.063 250 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 250 K C 1.847 178.434 176.600 -0.021 0.000 1.048 250 K CA 1.765 58.047 56.287 -0.008 0.000 0.928 250 K CB -0.466 32.056 32.500 0.037 0.000 0.713 250 K HN 0.531 nan 8.250 nan 0.000 0.442 251 F N 0.367 120.292 119.950 -0.041 0.000 2.529 251 F HA -0.041 4.486 4.527 -0.000 0.000 0.297 251 F C 1.096 176.852 175.800 -0.074 0.000 1.114 251 F CA 0.620 58.591 58.000 -0.048 0.000 1.467 251 F CB -0.448 38.530 39.000 -0.037 0.000 1.096 251 F HN -0.067 nan 8.300 nan 0.000 0.586 252 L N 0.209 120.972 121.223 -0.766 0.000 2.509 252 L HA 0.023 4.363 4.340 -0.000 0.000 0.222 252 L C 0.625 177.281 176.870 -0.357 0.000 1.123 252 L CA 0.482 54.909 54.840 -0.688 0.000 0.856 252 L CB -0.770 40.900 42.059 -0.648 0.000 0.985 252 L HN 0.055 nan 8.230 nan 0.000 0.456 253 D N 1.669 121.928 120.400 -0.234 0.000 2.704 253 D HA -0.200 4.439 4.640 -0.000 0.000 0.232 253 D C 1.168 177.386 176.300 -0.136 0.000 1.183 253 D CA 0.978 54.891 54.000 -0.145 0.000 0.647 253 D CB -0.999 39.731 40.800 -0.116 0.000 1.013 253 D HN 0.575 nan 8.370 nan 0.000 0.415 254 G N -1.043 107.674 108.800 -0.139 0.000 2.249 254 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.273 254 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.273 254 G C 1.336 176.178 174.900 -0.096 0.000 1.036 254 G CA 0.673 45.713 45.100 -0.100 0.000 0.824 254 G HN 0.937 nan 8.290 nan 0.000 0.504 255 G N -1.226 107.485 108.800 -0.149 0.000 2.432 255 G HA2 0.332 4.292 3.960 -0.000 0.000 0.219 255 G HA3 0.332 4.292 3.960 -0.000 0.000 0.219 255 G C 0.956 175.878 174.900 0.038 0.000 1.135 255 G CA 2.096 47.121 45.100 -0.125 0.000 0.767 255 G HN 1.895 nan 8.290 nan 0.000 0.550 256 V N -3.435 116.479 119.914 0.001 0.000 3.078 256 V HA 0.604 4.724 4.120 -0.000 0.000 0.311 256 V C -0.534 175.542 176.094 -0.030 0.000 1.138 256 V CA -1.645 60.653 62.300 -0.004 0.000 1.007 256 V CB 2.072 33.885 31.823 -0.017 0.000 1.045 256 V HN 0.157 nan 8.190 nan 0.000 0.432 257 E N 1.999 122.183 120.200 -0.027 0.000 2.415 257 E HA 0.365 4.715 4.350 -0.000 0.000 0.263 257 E C -1.165 175.428 176.600 -0.012 0.000 0.995 257 E CA -0.183 56.206 56.400 -0.019 0.000 0.915 257 E CB 0.636 30.328 29.700 -0.014 0.000 0.951 257 E HN 0.670 nan 8.360 nan 0.000 0.449 258 L N 3.073 124.292 121.223 -0.006 0.000 2.303 258 L HA 0.388 4.728 4.340 -0.000 0.000 0.266 258 L C 0.217 177.104 176.870 0.029 0.000 1.011 258 L CA -1.277 53.570 54.840 0.011 0.000 0.818 258 L CB 1.396 43.450 42.059 -0.008 0.000 1.326 258 L HN 0.663 nan 8.230 nan 0.000 0.435 259 D N -1.101 119.337 120.400 0.062 0.000 2.511 259 D HA 0.065 4.705 4.640 -0.000 0.000 0.276 259 D C 0.453 176.790 176.300 0.062 0.000 1.220 259 D CA -0.664 53.373 54.000 0.062 0.000 1.077 259 D CB 0.616 41.464 40.800 0.079 0.000 1.126 259 D HN 0.338 nan 8.370 nan 0.000 0.583 260 S N -1.401 114.333 115.700 0.057 0.000 2.951 260 S HA 0.191 4.661 4.470 -0.000 0.000 0.246 260 S C 1.154 175.797 174.600 0.072 0.000 0.999 260 S CA 0.440 58.671 58.200 0.052 0.000 1.051 260 S CB -0.919 62.307 63.200 0.044 0.000 0.815 260 S HN 0.709 nan 8.310 nan 0.000 0.540 261 G N -0.675 108.154 108.800 0.049 0.000 3.443 261 G HA2 0.269 4.229 3.960 -0.000 0.000 0.252 261 G HA3 0.269 4.229 3.960 -0.000 0.000 0.252 261 G C -0.215 174.607 174.900 -0.129 0.000 1.015 261 G CA -0.353 44.706 45.100 -0.067 0.000 0.891 261 G HN 0.391 nan 8.290 nan 0.000 0.510 262 Y N 1.009 121.313 120.300 0.007 0.000 2.309 262 Y HA 0.379 4.929 4.550 -0.000 0.000 0.327 262 Y C 0.917 176.815 175.900 -0.002 0.000 1.172 262 Y CA -0.623 57.482 58.100 0.007 0.000 1.280 262 Y CB 1.360 39.822 38.460 0.003 0.000 1.234 262 Y HN -0.168 nan 8.280 nan 0.000 0.512 263 V N 4.342 124.334 119.914 0.129 0.000 2.673 263 V HA 0.002 4.122 4.120 -0.000 0.000 0.303 263 V C 0.021 176.157 176.094 0.070 0.000 1.046 263 V CA -0.523 61.815 62.300 0.064 0.000 1.126 263 V CB 0.330 32.176 31.823 0.039 0.000 0.934 263 V HN 0.461 nan 8.190 nan 0.000 0.487 264 V N 5.113 125.048 119.914 0.034 0.000 2.383 264 V HA 0.432 4.552 4.120 -0.000 0.000 0.275 264 V C 0.494 176.593 176.094 0.008 0.000 1.036 264 V CA -0.253 62.062 62.300 0.025 0.000 0.889 264 V CB 1.409 33.241 31.823 0.015 0.000 0.985 264 V HN 1.094 nan 8.190 nan 0.000 0.459 265 T N 2.397 116.960 114.554 0.015 0.000 2.888 265 T HA 0.571 4.921 4.350 -0.000 0.000 0.284 265 T C -0.372 174.336 174.700 0.013 0.000 1.017 265 T CA -1.076 61.031 62.100 0.011 0.000 1.022 265 T CB 1.542 70.428 68.868 0.029 0.000 1.013 265 T HN 0.513 nan 8.240 nan 0.000 0.465 266 K N 1.960 122.368 120.400 0.014 0.000 2.319 266 K HA 0.272 4.592 4.320 -0.000 0.000 0.265 266 K C -2.564 174.049 176.600 0.022 0.000 1.000 266 K CA -1.552 54.746 56.287 0.017 0.000 0.943 266 K CB -0.141 32.372 32.500 0.022 0.000 0.950 266 K HN 0.398 nan 8.250 nan 0.000 0.485 267 P HA -0.065 nan 4.420 nan 0.000 0.263 267 P C 0.214 177.522 177.300 0.014 0.000 1.195 267 P CA 0.777 63.885 63.100 0.015 0.000 0.762 267 P CB 0.392 32.098 31.700 0.011 0.000 0.799 274 T N 0.342 114.953 114.554 0.094 0.000 3.122 274 T HA 0.296 4.646 4.350 -0.000 0.000 0.250 274 T C 0.537 175.350 174.700 0.189 0.000 1.067 274 T CA -0.102 62.073 62.100 0.124 0.000 0.966 274 T CB -0.176 68.763 68.868 0.118 0.000 1.002 274 T HN 0.539 nan 8.240 nan 0.000 0.542 275 Q N 3.020 122.926 119.800 0.177 0.000 2.289 275 Q HA 0.305 4.645 4.340 -0.000 0.000 0.273 275 Q C 0.779 176.740 176.000 -0.065 0.000 1.029 275 Q CA -0.111 55.724 55.803 0.055 0.000 0.896 275 Q CB 0.753 29.531 28.738 0.067 0.000 1.182 275 Q HN 0.608 nan 8.270 nan 0.000 0.385 276 T N -1.983 112.449 114.554 -0.204 0.000 2.867 276 T HA 0.132 4.481 4.350 -0.000 0.000 0.286 276 T C 1.370 175.981 174.700 -0.149 0.000 1.022 276 T CA -0.202 61.800 62.100 -0.164 0.000 0.933 276 T CB 0.739 69.472 68.868 -0.225 0.000 1.280 276 T HN 0.604 nan 8.240 nan 0.000 0.566 277 S N -1.155 114.479 115.700 -0.111 0.000 2.507 277 S HA 0.066 4.535 4.470 -0.000 0.000 0.235 277 S C 0.563 175.104 174.600 -0.098 0.000 0.988 277 S CA -0.207 57.946 58.200 -0.077 0.000 0.944 277 S CB -0.536 62.637 63.200 -0.045 0.000 0.762 277 S HN 0.550 nan 8.310 nan 0.000 0.526 278 V N 3.609 123.417 119.914 -0.177 0.000 2.357 278 V HA 0.422 4.542 4.120 -0.000 0.000 0.284 278 V C -2.588 173.313 176.094 -0.321 0.000 1.018 278 V CA -2.250 59.931 62.300 -0.199 0.000 0.841 278 V CB 1.193 32.875 31.823 -0.235 0.000 0.991 278 V HN 0.125 nan 8.190 nan 0.000 0.437 279 P HA 0.253 nan 4.420 nan 0.000 0.264 279 P C 0.986 178.058 177.300 -0.380 0.000 1.193 279 P CA 1.280 64.253 63.100 -0.210 0.000 0.763 279 P CB 0.739 32.461 31.700 0.038 0.000 0.810 280 G N 1.354 109.534 108.800 -1.034 0.000 2.213 280 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.236 280 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.236 280 G C -0.114 174.098 174.900 -1.146 0.000 0.991 280 G CA -0.204 44.099 45.100 -1.328 0.000 0.629 280 G HN 0.523 nan 8.290 nan 0.000 0.517 281 V N 1.517 120.585 119.914 -1.410 0.000 2.448 281 V HA 0.799 4.919 4.120 -0.000 0.000 0.295 281 V C -0.347 174.970 176.094 -1.295 0.000 1.025 281 V CA -0.715 60.815 62.300 -1.283 0.000 0.859 281 V CB 1.194 32.223 31.823 -1.324 0.000 0.988 281 V HN 0.253 nan 8.190 nan 0.000 0.431 282 F N 2.221 121.992 119.950 -0.298 0.000 2.579 282 F HA 0.893 5.420 4.527 -0.000 0.000 0.324 282 F C 0.340 176.072 175.800 -0.114 0.000 1.058 282 F CA -0.862 57.037 58.000 -0.169 0.000 0.944 282 F CB 2.014 40.941 39.000 -0.121 0.000 1.245 282 F HN 0.542 nan 8.300 nan 0.000 0.477 283 A N 1.013 123.893 122.820 0.101 0.000 2.371 283 A HA 0.967 5.287 4.320 -0.000 0.000 0.311 283 A C -1.302 176.331 177.584 0.081 0.000 1.068 283 A CA -0.476 51.603 52.037 0.071 0.000 0.744 283 A CB 1.301 20.325 19.000 0.040 0.000 1.239 283 A HN 1.175 nan 8.150 nan 0.000 0.435 284 A N 0.777 123.643 122.820 0.076 0.000 2.566 284 A HA 1.003 5.322 4.320 -0.000 0.000 0.292 284 A C 0.439 178.067 177.584 0.073 0.000 1.112 284 A CA 0.177 52.251 52.037 0.060 0.000 0.707 284 A CB 0.869 19.891 19.000 0.037 0.000 1.302 284 A HN 2.907 nan 8.150 nan 0.000 0.409 285 G N 0.471 109.311 108.800 0.068 0.000 2.632 285 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.224 285 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.224 285 G C 0.005 174.971 174.900 0.111 0.000 1.341 285 G CA 0.522 45.673 45.100 0.085 0.000 0.880 285 G HN 0.831 nan 8.290 nan 0.000 0.566 286 D N -0.686 119.791 120.400 0.128 0.000 2.309 286 D HA 0.009 4.648 4.640 -0.000 0.000 0.212 286 D C 2.405 178.858 176.300 0.254 0.000 0.968 286 D CA 1.106 55.206 54.000 0.167 0.000 0.882 286 D CB -0.008 40.887 40.800 0.158 0.000 0.918 286 D HN 0.501 nan 8.370 nan 0.000 0.503 287 V N 0.832 120.861 119.914 0.191 0.000 2.759 287 V HA -0.199 3.921 4.120 -0.000 0.000 0.256 287 V C 1.280 177.525 176.094 0.252 0.000 1.080 287 V CA 1.728 64.134 62.300 0.176 0.000 1.101 287 V CB -0.118 31.778 31.823 0.123 0.000 0.698 287 V HN 0.252 nan 8.190 nan 0.000 0.477 288 Q N -0.658 119.273 119.800 0.218 0.000 2.135 288 Q HA 0.314 4.654 4.340 -0.000 0.000 0.222 288 Q C -0.274 175.796 176.000 0.116 0.000 0.808 288 Q CA 0.041 55.949 55.803 0.175 0.000 1.049 288 Q CB 0.372 29.171 28.738 0.102 0.000 1.168 288 Q HN 0.511 nan 8.270 nan 0.000 0.483 289 D N 0.835 121.304 120.400 0.114 0.000 2.616 289 D HA 0.163 4.803 4.640 -0.000 0.000 0.238 289 D C -0.363 175.801 176.300 -0.228 0.000 1.354 289 D CA -0.503 53.473 54.000 -0.040 0.000 0.970 289 D CB 1.065 41.900 40.800 0.058 0.000 1.369 289 D HN 0.236 nan 8.370 nan 0.000 0.585 290 K N 2.842 122.898 120.400 -0.573 0.000 2.399 290 K HA 0.246 4.566 4.320 -0.000 0.000 0.204 290 K C 0.965 177.292 176.600 -0.455 0.000 1.023 290 K CA -0.428 55.416 56.287 -0.739 0.000 1.127 290 K CB 0.833 32.528 32.500 -1.342 0.000 0.856 290 K HN 0.164 nan 8.250 nan 0.000 0.514 291 K N 0.193 120.357 120.400 -0.392 0.000 2.225 291 K HA 0.069 4.388 4.320 -0.000 0.000 0.204 291 K C 0.875 177.161 176.600 -0.522 0.000 1.047 291 K CA 0.391 56.375 56.287 -0.505 0.000 0.970 291 K CB 0.071 32.162 32.500 -0.682 0.000 0.939 291 K HN 0.086 nan 8.250 nan 0.000 0.472 292 Y N 0.631 120.864 120.300 -0.111 0.000 2.301 292 Y HA 0.232 4.782 4.550 -0.000 0.000 0.295 292 Y C 0.090 175.945 175.900 -0.074 0.000 1.126 292 Y CA 0.229 58.279 58.100 -0.083 0.000 1.154 292 Y CB 0.044 38.471 38.460 -0.056 0.000 1.075 292 Y HN -0.063 nan 8.280 nan 0.000 0.534 293 R N 1.584 122.138 120.500 0.090 0.000 3.059 293 R HA -0.171 4.169 4.340 -0.000 0.000 0.251 293 R C -1.149 175.201 176.300 0.084 0.000 0.886 293 R CA 0.174 56.303 56.100 0.048 0.000 0.634 293 R CB -1.671 28.595 30.300 -0.057 0.000 1.282 293 R HN 0.311 nan 8.270 nan 0.000 0.487 294 Q N -0.830 119.036 119.800 0.111 0.000 2.456 294 Q HA 0.490 4.830 4.340 -0.000 0.000 0.283 294 Q C 0.634 176.729 176.000 0.158 0.000 1.084 294 Q CA 0.072 55.950 55.803 0.125 0.000 0.801 294 Q CB 1.809 30.610 28.738 0.106 0.000 1.434 294 Q HN 0.289 nan 8.270 nan 0.000 0.419 295 A N 1.107 124.063 122.820 0.226 0.000 1.933 295 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 295 A C 1.683 179.489 177.584 0.370 0.000 1.175 295 A CA 1.590 53.819 52.037 0.320 0.000 0.628 295 A CB -0.322 18.928 19.000 0.417 0.000 0.814 295 A HN 0.621 nan 8.150 nan 0.000 0.444 296 I N 0.631 121.360 120.570 0.266 0.000 2.252 296 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 296 I C 2.637 178.750 176.117 -0.005 0.000 1.102 296 I CA 2.403 63.712 61.300 0.015 0.000 1.385 296 I CB -0.494 37.380 38.000 -0.211 0.000 1.064 296 I HN 0.499 nan 8.210 nan 0.000 0.414 297 T N -1.396 113.161 114.554 0.005 0.000 2.821 297 T HA -0.017 4.333 4.350 -0.000 0.000 0.267 297 T C 2.003 176.707 174.700 0.007 0.000 1.046 297 T CA 0.910 62.989 62.100 -0.035 0.000 1.139 297 T CB -0.932 67.909 68.868 -0.046 0.000 0.871 297 T HN 0.296 nan 8.240 nan 0.000 0.454 298 A N 1.959 124.815 122.820 0.059 0.000 1.898 298 A HA 0.360 4.680 4.320 -0.000 0.000 0.216 298 A C 2.826 180.429 177.584 0.032 0.000 1.181 298 A CA 1.762 53.836 52.037 0.061 0.000 0.620 298 A CB -1.392 17.665 19.000 0.094 0.000 0.819 298 A HN 0.722 nan 8.150 nan 0.000 0.442 299 A N -0.373 122.475 122.820 0.047 0.000 1.902 299 A HA 0.129 4.448 4.320 -0.000 0.000 0.217 299 A C 2.399 179.969 177.584 -0.022 0.000 1.181 299 A CA 1.953 53.996 52.037 0.009 0.000 0.623 299 A CB -1.419 17.636 19.000 0.091 0.000 0.818 299 A HN 0.703 nan 8.150 nan 0.000 0.443 300 G N -0.108 108.672 108.800 -0.035 0.000 2.511 300 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.216 300 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.216 300 G C 1.775 176.621 174.900 -0.089 0.000 1.218 300 G CA 2.388 47.443 45.100 -0.074 0.000 0.788 300 G HN 0.714 nan 8.290 nan 0.000 0.560 301 T N -0.792 113.727 114.554 -0.059 0.000 2.881 301 T HA 0.050 4.400 4.350 -0.000 0.000 0.270 301 T C 2.373 177.038 174.700 -0.059 0.000 1.068 301 T CA 1.587 63.657 62.100 -0.050 0.000 1.131 301 T CB -0.569 68.293 68.868 -0.009 0.000 0.871 301 T HN 0.319 nan 8.240 nan 0.000 0.479 302 G N 0.365 109.134 108.800 -0.052 0.000 2.421 302 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 302 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 302 G C 1.968 176.797 174.900 -0.118 0.000 1.171 302 G CA 0.851 45.920 45.100 -0.051 0.000 0.775 302 G HN 0.644 nan 8.290 nan 0.000 0.543 303 C N 0.573 119.753 119.300 -0.199 0.000 2.432 303 C HA 0.026 4.486 4.460 -0.000 0.000 0.277 303 C C 2.932 177.677 174.990 -0.408 0.000 1.249 303 C CA 1.516 60.248 59.018 -0.476 0.000 1.725 303 C CB -0.984 26.389 27.740 -0.613 0.000 2.028 303 C HN 0.475 nan 8.230 nan 0.000 0.477 304 M N 1.181 120.625 119.600 -0.261 0.000 2.082 304 M HA -0.161 4.319 4.480 -0.000 0.000 0.258 304 M C 2.586 178.768 176.300 -0.196 0.000 1.069 304 M CA 2.361 57.541 55.300 -0.201 0.000 1.102 304 M CB -0.642 31.883 32.600 -0.125 0.000 1.336 304 M HN 0.587 nan 8.290 nan 0.000 0.404 305 A N 0.209 122.935 122.820 -0.157 0.000 1.933 305 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 305 A C 2.349 179.766 177.584 -0.277 0.000 1.175 305 A CA 1.946 53.876 52.037 -0.177 0.000 0.628 305 A CB -0.918 18.054 19.000 -0.047 0.000 0.814 305 A HN 0.532 nan 8.150 nan 0.000 0.444 306 A N -0.290 122.411 122.820 -0.199 0.000 1.933 306 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 306 A C 2.161 179.639 177.584 -0.176 0.000 1.175 306 A CA 1.468 53.415 52.037 -0.149 0.000 0.628 306 A CB -0.534 18.435 19.000 -0.051 0.000 0.814 306 A HN 0.480 nan 8.150 nan 0.000 0.444 307 L N -0.686 120.410 121.223 -0.213 0.000 2.072 307 L HA -0.141 4.199 4.340 -0.000 0.000 0.205 307 L C 2.030 178.801 176.870 -0.164 0.000 1.079 307 L CA 1.287 56.031 54.840 -0.159 0.000 0.752 307 L CB -0.676 41.278 42.059 -0.175 0.000 0.906 307 L HN 0.283 nan 8.230 nan 0.000 0.436 308 D N 0.391 120.630 120.400 -0.269 0.000 2.144 308 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 308 D C 2.208 178.177 176.300 -0.551 0.000 0.984 308 D CA 1.481 55.296 54.000 -0.308 0.000 0.834 308 D CB 0.077 40.669 40.800 -0.347 0.000 0.955 308 D HN 0.310 nan 8.370 nan 0.000 0.465 309 A N 1.004 123.318 122.820 -0.843 0.000 1.873 309 A HA -0.201 4.118 4.320 -0.000 0.000 0.215 309 A C 2.147 179.676 177.584 -0.092 0.000 1.186 309 A CA 1.900 53.543 52.037 -0.655 0.000 0.616 309 A CB -0.561 18.182 19.000 -0.429 0.000 0.823 309 A HN 0.174 nan 8.150 nan 0.000 0.442 310 E N -0.190 119.967 120.200 -0.071 0.000 2.049 310 E HA -0.289 4.061 4.350 -0.000 0.000 0.198 310 E C 1.920 178.563 176.600 0.071 0.000 1.007 310 E CA 2.074 58.485 56.400 0.019 0.000 0.809 310 E CB -0.636 29.072 29.700 0.013 0.000 0.749 310 E HN 0.765 nan 8.360 nan 0.000 0.450 311 H N -1.284 117.774 119.070 -0.020 0.000 2.289 311 H HA -0.234 4.322 4.556 -0.000 0.000 0.296 311 H C 2.183 177.554 175.328 0.070 0.000 1.091 311 H CA 2.021 58.078 56.048 0.016 0.000 1.274 311 H CB -0.501 29.267 29.762 0.010 0.000 1.364 311 H HN 0.430 nan 8.280 nan 0.000 0.490 312 Y N 1.431 121.674 120.300 -0.094 0.000 2.128 312 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 312 Y C 2.655 178.533 175.900 -0.038 0.000 1.154 312 Y CA 1.757 59.825 58.100 -0.052 0.000 1.149 312 Y CB -0.628 38.004 38.460 0.287 0.000 0.976 312 Y HN 0.160 nan 8.280 nan 0.000 0.505 313 L N -0.061 121.173 121.223 0.019 0.000 2.079 313 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 313 L C 2.573 179.351 176.870 -0.153 0.000 1.081 313 L CA 1.694 56.492 54.840 -0.068 0.000 0.752 313 L CB -0.617 41.487 42.059 0.074 0.000 0.896 313 L HN 0.276 nan 8.230 nan 0.000 0.433 314 Q N 0.518 120.243 119.800 -0.124 0.000 2.084 314 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 314 Q C 2.049 177.949 176.000 -0.165 0.000 0.978 314 Q CA 1.993 57.732 55.803 -0.107 0.000 0.844 314 Q CB -0.002 28.704 28.738 -0.053 0.000 0.898 314 Q HN 0.642 nan 8.270 nan 0.000 0.426 315 E N -0.961 119.075 120.200 -0.273 0.000 2.285 315 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 315 E C 0.389 176.831 176.600 -0.264 0.000 0.997 315 E CA 0.065 56.308 56.400 -0.263 0.000 0.845 315 E CB 0.047 29.548 29.700 -0.331 0.000 0.782 315 E HN 0.206 nan 8.360 nan 0.000 0.491 316 I N 0.000 120.357 120.570 -0.356 0.000 2.984 316 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 316 I CA 0.000 61.103 61.300 -0.329 0.000 1.566 316 I CB 0.000 37.695 38.000 -0.509 0.000 1.214 316 I HN 0.000 nan 8.210 nan 0.000 0.494